Standard Compound Records

Database Entry: cq_01616

2D-Structure

3D-Structure

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Basic Information

Name:3-Ureidopropionate;3-Ureidopropanoate;beta-Ureidopropionic acid;N-Carbamoyl-beta-alanine
Synonyms:3-Ureidopropionate;3-Ureidopropanoate;beta-Ureidopropionic acid;N-Carbamoyl-beta-alanine;462-88-4;NSC 65768;beta-Alanine, N-(aminocarbonyl)-;3-ureidopropanoic acid;3-(aminocarbonylamino)propanoic acid;3-(carbamoylamino)propanoic acid;HMDB00026;;Ureidopropionic acid;3-Ureido-propionate;3-Ureidopropionic acid;Carbamoyl-b-Ala-OH;N-(aminocarbonyl)-'b-Alanine;N-(aminocarbonyl)-beta-Alanine;Ureidopropionate;beta-Ureidopropionate;3-carbamoylaminopropanoic acid
Molecular Weight:132.11792
Formula:C4H8N2O3
CAS:462-88-4
Isomeric SMILES:C(CNC(=O)N)C(=O)O
Canonical SMILES:C(CNC(=O)N)C(=O)O
InChI:InChI=1/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
Experimental Water Solubility:20.9 mg/mL [BEILSTEIN]
Predicted Water Solubility:53.1 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.98 [Predicted by ALOGPS]; -1.6 [Predicted by PubChem via XLOGP]; -1.34 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02642
PubChem SID:210160
PubChem CID:111
ChemIDplus:000462884
CHEBI:18261
HMDB:|HMDB00026|
PDB Component ID:|URP|
MetaCyc ID:|3-UREIDO-PROPIONATE|
UM-BBD ID:
BMRB ID:|3_Ureidopropionic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00429 || expnmr_00655 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00026||

HMDB_EXPERIMENTAL_HSQC: HMDB00026||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4151217,11,1033177.5N_AN_AN_A
2C2171415,16,7,81137.3N_AN_AN_A
3O11815,177N_AN_AN_AN_A
4O1071587N_AN_AN_AN_A
5C2161317,13,5,62237.7N_AN_AN_A
6N131016,14,466N_AN_AN_AN_A
7C4141113,12,944162.5N_AN_AN_A
8N12914,2,355N_AN_AN_AN_A
9O961499N_AN_AN_AN_A
10H7517N_AN_A2.49N_AN_AN_A
11H8517N_AN_A2.49N_AN_AN_A
12H5416N_AN_A3.43N_AN_AN_A
13H6416N_AN_A3.43N_AN_AN_A
14H1111N_AN_A12.35N_AN_AN_A
15H4313N_AN_A6.02N_AN_AN_A
16H2212N_AN_A6.2N_AN_AN_A
17H3212N_AN_A6.2N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00026||

C12N14 Mass data:132.053492134
C13N14 Mass data:136.066911485
C12N15 Mass data:134.04756192
C13N15 Mass data:138.060981271

Miscellanea

Order_Status:DONE
Organism:atc; ath; atu; bbr; bcl; bja; bma; bme; bms; bpa; bpe; bps; bur; cal; cel; cne; cps; ctc; daga; dame; dbmo; dcbr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dre; dtni; dyli; eath; ebna; ecsi; efa; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; et; e; evvi; ezma; gka; hma; hsa; map; mlo; mma; mmu; noc; pae; pfl; pfo; pha; ppu; psp; reu; rno; rpa; rsp; sco; sil; sma; sme; tth; vfi; aha; art; bch; bcn; bmf; bpm; bte; bxe; cch; ecsv; emte; esja; espu; etae; fal; jan; ko; mes; msm; mta; nca; osa; pde; pen; pol; psb; pst; ptr; rde; reh; ret; rle; rme; rxy; sit; sus; xla; aper56636; bbro518; bfra295405; bhal86665; bjap224911; bmel359391; bpar519; bpse28450; bsui204722; bthe226186; caulo; ctet212717; gkau235909; gvio251221; hmar272569; human; mace188937; mbar269797; mlot381; nfar247156; noce323261; paer287; psp117; reut264198; rsph272943; save227882; selo269084; smel382; spne1313; spom246200; stok111955; telo197221; vfis312309; aav; acr; amt; ani; bam; bbt; bov; bra; cba; cbe; cbf; cbh; cbo; cdf; cfa; ckl; drm; dsy; gga; kra; mms; oan; pap; pau; pic; pna; ppf; rsh; rsq; sen; smd; spu; tme; vei
Location:Fridge C UW Box 3 D6
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: