Standard Compound Records

Database Entry: cq_10502

2D-Structure

3D-Structure

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Basic Information

Name:2-Acetamidopropionic acid
Synonyms:2-Acetamidopropionic acid;97-69-8;Acetylalanine;Alanine, N-acetyl-, L- (8CI);EINECS 202-602-0;L-Alanine, N-acetyl- (9CI);N-ACETYLALANINE;N-Acetyl-S-alanine;NSC 186892;2-acetamidopropanoic acid
Molecular Weight:131.12986
Formula:C5H9NO3
CAS:97-69-8
Isomeric SMILES:CC(C(=O)O)NC(=O)C
Canonical SMILES:CC(C(=O)O)NC(=O)C
InChI:InChI=1/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:44.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.53 [Predicted by ALOGPS]; -2.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:150408
PubChem CID:7345
ChemIDplus:000097698
CHEBI:
HMDB:|HMDB00766|
PDB Component ID:|AYA|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|N_acetyl_L_alanine|

NMR related

MMCD Experimental_NMR: expnmr_00154 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00766||

HMDB_EXPERIMENTAL_CNMR: HMDB00766||

HMDB_EXPERIMENTAL_HSQC: HMDB00766||

HMDB_PREDICTED_HNMR: HMDB00766 ||

HMDB_PREDICTED_CNMR: HMDB00766 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1171318,6,7,81116.9N_AN_AN_A
2C3181417,14,13,93350.3N_AN_AN_A
3C4141018,10,1255175.0N_AN_AN_A
4O1061488N_AN_AN_AN_A
5O12814,198N_AN_AN_AN_A
6N13918,15,266N_AN_AN_AN_A
7C4151113,11,1644170.5N_AN_AN_A
8O1171577N_AN_AN_AN_A
9C1161215,3,4,52223.3N_AN_AN_A
10H6417N_AN_A1.43N_AN_AN_A
11H7417N_AN_A1.43N_AN_AN_A
12H8417N_AN_A1.43N_AN_AN_A
13H9518N_AN_A4.64N_AN_AN_A
14H2213N_AN_A8.32N_AN_AN_A
15H3316N_AN_A2.02N_AN_AN_A
16H4316N_AN_A2.02N_AN_AN_A
17H5316N_AN_A2.02N_AN_AN_A
18H1112N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00766||

C12N14 Mass data:131.05824316
C13N14 Mass data:136.075017349
C12N15 Mass data:132.055278054
C13N15 Mass data:137.072052243

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:pdb;hmdb
Similar Structure:
Comments: