Standard Compound Records

Database Entry: cq_03140

2D-Structure

3D-Structure

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Basic Information

Name:Phenylacetylglycine
Synonyms:Phenylacetylglycine;500-98-1;AI3-23422;EINECS 207-916-1;Glycine, N-(phenylacetyl)-;N-(Phenylacetyl)glycine;N-Phenacetylglycine;N-Phenylacetylglycine;NSC 408424;Phenaceturic acid;Phenacetylglycine;2-[(2-phenylacetyl)amino]acetic acid;2-(2-phenylethanoylamino)ethanoic acid;2-[(1-oxo-2-phenyl-ethyl)amino]acetic acid;((phenylacetyl)amino)acetic acid;4-Hydroxyphenylacetylglycine;N-(phenylacetyl)-Glycine;Phenaceturate;[(Phenylacetyl)amino]acetate;[(Phenylacetyl)amino]acetic acid;p-Hydroxyphenylacetylglycine;2-(2-phenylacetyl)aminoacetic acid
Molecular Weight:193.19924
Formula:C10H11NO3
CAS:500-98-1
Isomeric SMILES:C1=CC=C(C=C1)CC(=O)NCC(=O)O
Canonical SMILES:C1=CC=C(C=C1)CC(=O)NCC(=O)O
InChI:InChI=1/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
Experimental Water Solubility:7.3 mg/mL at 11 oC [BEILSTEIN]
Predicted Water Solubility:0.685 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.51 [Predicted by ALOGPS]; -1.5 [Predicted by PubChem via XLOGP]; -0.53 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C05598
PubChem SID:210268
PubChem CID:68144
ChemIDplus:000500981
CHEBI:
HMDB:|HMDB00821|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|phenylacetylglycine|

NMR related

MMCD Experimental_NMR: expnmr_00672 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00821||

HMDB_EXPERIMENTAL_CNMR: HMDB00821||

HMDB_EXPERIMENTAL_HSQC: HMDB00821||

HMDB_PREDICTED_HNMR: HMDB00821 ||

HMDB_PREDICTED_CNMR: HMDB00821 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3171318,19,311127.5N_AN_AN_A
2C3181417,20,422129.5N_AN_AN_A
3C3191417,21,532129.5N_AN_AN_A
4C3201518,23,644129.5N_AN_AN_A
5C3211519,23,754129.5N_AN_AN_A
6C2251923,22,10,116640.5N_AN_AN_A
7C2241816,15,8,97742.9N_AN_AN_A
8C4231720,21,2588135.5N_AN_AN_A
9C4221625,15,1399172.0N_AN_AN_A
10C4161224,14,121010173.0N_AN_AN_A
11N151124,22,21111N_AN_AN_AN_A
12O141016,11313N_AN_AN_AN_A
13O139221212N_AN_AN_AN_A
14O128161413N_AN_AN_AN_A
15H10725N_AN_A3.44N_AN_AN_A
16H11725N_AN_A3.44N_AN_AN_A
17H8624N_AN_A4.14N_AN_AN_A
18H9624N_AN_A4.14N_AN_AN_A
19H3317N_AN_A7.25N_AN_AN_A
20H4418N_AN_A7.27N_AN_AN_A
21H5419N_AN_A7.27N_AN_AN_A
22H6520N_AN_A7.06N_AN_AN_A
23H7521N_AN_A7.06N_AN_AN_A
24H2215N_AN_A9.04N_AN_AN_A
25H1114N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00821||

C12N14 Mass data:193.073893225
C13N14 Mass data:203.107441603
C12N15 Mass data:194.070928118
C13N15 Mass data:204.104476496

Miscellanea

Order_Status:DONE
Organism:aci; ago; ana; atc; ath; atu; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; cac; cal; ccr; cdi; cef; cgb; cgl; chy; cje; cjk; cme; cne; cpe; cps; cta; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; de; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eba; eca; ecc; ece; ecj; ecn; eco; ecs; efa; ehi; eru; erw; fnu; ftu; gka; gox; gvi; hhe; hsa; ilo; lac; lic; lil; lin; lla; lmf; lmo; lpl; lxx; mac; map; mba; mbo; mle; mlo; mma; mmu; mpa; mpe; msu; mtc; mtu; nfa; nph; oih; pac; pae; par; pfa; pfl; pha; plu; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rfe; rno; rpa; rso; rsp; sac; sag; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spo; sps; spt; spy; spz; ssp; stc; sth; stl; stm; stt; sty; syc; syn; syw; tcr; tde; tel; tpv; tte; tth; ttj; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xoo; ype; ypk; ypm; yps; zmo; aau; abo; aha; azo; bbk; bci; bfr; bmf; bpm; bta; bte; btl; bxe; cff; chu; dre; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; gbe; gfo; hac; hch; hne; hpa; hwa; ko; ldb; lma; lsa; lsl; lwe; mag; mav; msm; mxa; nse; osa; pca; pen; ptr; rbe; rde; reh; ret; rfr; rha; rle; rpb; rpc; saa; sab; sat; sph; spi; spj; spk; sru; ssc; syg; tbr; xla; xtr; ypa; ypn; afm; ani; aor; aph; apl; bay; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cbd; cbf; cbo; ccv; cdf; cfa; cha; cjd; cjj; ckl; cmi; dno; dpkn; dsy; ech; ecv; fps; ftl; ftn; ftw; gga; har; hiq; llm; mbb; mfa; mms; mpt; nis; nmc; pap; pic; rci; rpd; sao; sen; sit; spu; ssa; sun; syr; syx; tan; vco; vok; ypi
Location:Fridge C UW Box 4 C6
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: