(2S)-2-amino-4-[[2-(3-cyanophenyl)-2-oxoethyl]amino]butanoic acid

C13H15N3O3 — CID 150315024

IUPAC(2S)-2-amino-4-[[2-(3-cyanophenyl)-2-oxoethyl]amino]butanoic acid
SMILESN#Cc1cccc(C(=O)CNCC[C@H](N)C(=O)O)c1
InChIInChI=1S/C13H15N3O3/c14-7-9-2-1-3-10(6-9)12(17)8-16-5-4-11(15)13(18)19/h1-3,6,11,16H,4-5,8,15H2,(H,18,19)/t11-/m0/s1
InChIKeyGMKPYKMIFCBROW-NSHDSACASA-N
MW261.28 g/mol
LogP0.13
Rot. Bonds7

About (2S)-2-amino-4-[[2-(3-cyanophenyl)-2-oxoethyl]amino]butanoic acid

(2S)-2-amino-4-[[2-(3-cyanophenyl)-2-oxoethyl]amino]butanoic acid (PubChem CID 150315024) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2S)-2-amino-4-[[2-(3-cyanophenyl)-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[2-(3-cyanophenyl)-2-oxoethyl]amino]butanoic acid
PubChem CID150315024
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(2S)-2-amino-4-[[2-(3-cyanophenyl)-2-oxoethyl]amino]butanoic acid
SMILESN#Cc1cccc(C(=O)CNCC[C@H](N)C(=O)O)c1
InChIInChI=1S/C13H15N3O3/c14-7-9-2-1-3-10(6-9)12(17)8-16-5-4-11(15)13(18)19/h1-3,6,11,16H,4-5,8,15H2,(H,18,19)/t11-/m0/s1
InChIKeyGMKPYKMIFCBROW-NSHDSACASA-N
XLogP0.13
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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3-(3-aminopentanoyl)benzonitrile
CID 81463391
(2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006574
3-(3-methylbutanoyl)benzonitrile
CID 58853951
3-(azanylidyne(113C)methyl)(13C)benzoic acid
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3-(4-cyanobutanoyl)benzonitrile
CID 24723832
3-(3-oxopentanoyl)benzonitrile
CID 63990730
2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242361
3-cyanobenzoic acid;silver
CID 88821173
3-(3-bromopropanoyl)benzonitrile
CID 91338411

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[2-(3-cyanophenyl)-2-oxoethyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[2-(3-cyanophenyl)-2-oxoethyl]amino]butanoic acid (CID 150315024) is (2S)-2-amino-4-[[2-(3-cyanophenyl)-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[2-(3-cyanophenyl)-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[2-(3-cyanophenyl)-2-oxoethyl]amino]butanoic acid is N#Cc1cccc(C(=O)CNCC[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-4-[[2-(3-cyanophenyl)-2-oxoethyl]amino]butanoic acid?
The InChIKey is GMKPYKMIFCBROW-NSHDSACASA-N. The full InChI is InChI=1S/C13H15N3O3/c14-7-9-2-1-3-10(6-9)12(17)8-16-5-4-11(15)13(18)19/h1-3,6,11,16H,4-5,8,15H2,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[2-(3-cyanophenyl)-2-oxoethyl]amino]butanoic acid?
(2S)-2-amino-4-[[2-(3-cyanophenyl)-2-oxoethyl]amino]butanoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[2-(3-cyanophenyl)-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 150315024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).