(2S)-2-amino-4-[2-(3-benzoylphenyl)propanoylamino]butanoic acid

C20H22N2O4 — CID 155451997

IUPAC(2S)-2-amino-4-[2-(3-benzoylphenyl)propanoylamino]butanoic acid
SMILESCC(C(=O)NCC[C@H](N)C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C20H22N2O4/c1-13(19(24)22-11-10-17(21)20(25)26)15-8-5-9-16(12-15)18(23)14-6-3-2-4-7-14/h2-9,12-13,17H,10-11,21H2,1H3,(H,22,24)(H,25,26)/t13?,17-/m0/s1
InChIKeyBTCLBWPWWFFPMQ-RUINGEJQSA-N
MW354.41 g/mol
LogP1.94
Rot. Bonds8

About (2S)-2-amino-4-[2-(3-benzoylphenyl)propanoylamino]butanoic acid

(2S)-2-amino-4-[2-(3-benzoylphenyl)propanoylamino]butanoic acid (PubChem CID 155451997) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-2-amino-4-[2-(3-benzoylphenyl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[2-(3-benzoylphenyl)propanoylamino]butanoic acid
PubChem CID155451997
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(2S)-2-amino-4-[2-(3-benzoylphenyl)propanoylamino]butanoic acid
SMILESCC(C(=O)NCC[C@H](N)C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C20H22N2O4/c1-13(19(24)22-11-10-17(21)20(25)26)15-8-5-9-16(12-15)18(23)14-6-3-2-4-7-14/h2-9,12-13,17H,10-11,21H2,1H3,(H,22,24)(H,25,26)/t13?,17-/m0/s1
InChIKeyBTCLBWPWWFFPMQ-RUINGEJQSA-N
XLogP1.94
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
3-[[(2R)-2-(3-benzoylphenyl)propanoyl]amino]propyl-dimethyl-propan-2-ylazanium
CID 10229205
CID 66964934
CID 66964934
CID 157056025
CID 157056025
(2S)-2-(3-benzoylphenyl)-N-[(3-fluorophenyl)methyl]propanamide
CID 98001029
2-(3-benzoylphenyl)-N-(cyclohexylmethyl)propanamide
CID 46211146
2-(3-benzoylphenyl)-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]propanamide
CID 42633596
(2S)-N-(4-acetamidophenyl)-2-(3-benzoylphenyl)propanamide
CID 1019404
2-(3-benzoylphenyl)propanoic acid;phenol
CID 161129325
2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine
CID 146624799
3-hydroxybutyl 2-(3-benzoylphenyl)propanoate
CID 129318298

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2-(3-benzoylphenyl)propanoylamino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[2-(3-benzoylphenyl)propanoylamino]butanoic acid (CID 155451997) is (2S)-2-amino-4-[2-(3-benzoylphenyl)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[2-(3-benzoylphenyl)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[2-(3-benzoylphenyl)propanoylamino]butanoic acid is CC(C(=O)NCC[C@H](N)C(=O)O)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of (2S)-2-amino-4-[2-(3-benzoylphenyl)propanoylamino]butanoic acid?
The InChIKey is BTCLBWPWWFFPMQ-RUINGEJQSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13(19(24)22-11-10-17(21)20(25)26)15-8-5-9-16(12-15)18(23)14-6-3-2-4-7-14/h2-9,12-13,17H,10-11,21H2,1H3,(H,22,24)(H,25,26)/t13?,17-/m0/s1.
What are the key properties of (2S)-2-amino-4-[2-(3-benzoylphenyl)propanoylamino]butanoic acid?
(2S)-2-amino-4-[2-(3-benzoylphenyl)propanoylamino]butanoic acid has a molecular weight of 354.41 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[2-(3-benzoylphenyl)propanoylamino]butanoic acid is sourced from PubChem (CID 155451997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).