(2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid

C13H16N2O3 — CID 112734855

IUPAC(2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid
SMILESNc1cccc(C(=O)N[C@@H](CC2CC2)C(=O)O)c1
InChIInChI=1S/C13H16N2O3/c14-10-3-1-2-9(7-10)12(16)15-11(13(17)18)6-8-4-5-8/h1-3,7-8,11H,4-6,14H2,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyBPGXRKFGIWJPSD-NSHDSACASA-N
MW248.28 g/mol
LogP1.25
Rot. Bonds5

About (2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid

(2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid (PubChem CID 112734855) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid
PubChem CID112734855
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid
SMILESNc1cccc(C(=O)N[C@@H](CC2CC2)C(=O)O)c1
InChIInChI=1S/C13H16N2O3/c14-10-3-1-2-9(7-10)12(16)15-11(13(17)18)6-8-4-5-8/h1-3,7-8,11H,4-6,14H2,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyBPGXRKFGIWJPSD-NSHDSACASA-N
XLogP1.25
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(3-aminobenzoyl)amino]-3-cyclohexylpropanoate
CID 91059874
4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
CID 61156819
(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoic acid
CID 121414201
3-amino-N-(1-cyclohexylethyl)benzamide
CID 62404995
3-cyclopropyl-2-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]propanoic acid
CID 120535893
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate
CID 91203599
3-cyclopropyl-2-[(2-hydroxy-3-methylbenzoyl)amino]propanoic acid
CID 113354364
(2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid
CID 66912825
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide
CID 163583328
3-cyclopropyl-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]propanoic acid
CID 120689532

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid?
The IUPAC name of (2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid (CID 112734855) is (2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid is Nc1cccc(C(=O)N[C@@H](CC2CC2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid?
The InChIKey is BPGXRKFGIWJPSD-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O3/c14-10-3-1-2-9(7-10)12(16)15-11(13(17)18)6-8-4-5-8/h1-3,7-8,11H,4-6,14H2,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid?
(2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 112734855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).