(2S)-4-benzylsulfanyl-2-[(2-phenylbenzoyl)amino]butanoic acid

C24H23NO3S — CID 149150781

IUPAC(2S)-4-benzylsulfanyl-2-[(2-phenylbenzoyl)amino]butanoic acid
SMILESO=C(N[C@@H](CCSCc1ccccc1)C(=O)O)c1ccccc1-c1ccccc1
InChIInChI=1S/C24H23NO3S/c26-23(21-14-8-7-13-20(21)19-11-5-2-6-12-19)25-22(24(27)28)15-16-29-17-18-9-3-1-4-10-18/h1-14,22H,15-17H2,(H,25,26)(H,27,28)/t22-/m0/s1
InChIKeyANMNOIHGQWFXFL-QFIPXVFZSA-N
MW405.52 g/mol
LogP4.86
Rot. Bonds9

About (2S)-4-benzylsulfanyl-2-[(2-phenylbenzoyl)amino]butanoic acid

(2S)-4-benzylsulfanyl-2-[(2-phenylbenzoyl)amino]butanoic acid (PubChem CID 149150781) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is (2S)-4-benzylsulfanyl-2-[(2-phenylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-benzylsulfanyl-2-[(2-phenylbenzoyl)amino]butanoic acid
PubChem CID149150781
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name(2S)-4-benzylsulfanyl-2-[(2-phenylbenzoyl)amino]butanoic acid
SMILESO=C(N[C@@H](CCSCc1ccccc1)C(=O)O)c1ccccc1-c1ccccc1
InChIInChI=1S/C24H23NO3S/c26-23(21-14-8-7-13-20(21)19-11-5-2-6-12-19)25-22(24(27)28)15-16-29-17-18-9-3-1-4-10-18/h1-14,22H,15-17H2,(H,25,26)(H,27,28)/t22-/m0/s1
InChIKeyANMNOIHGQWFXFL-QFIPXVFZSA-N
XLogP4.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-phenylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 87373520
N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-phenylbenzamide
CID 68725551
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-phenylbenzamide
CID 54553924
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
N-[(2R)-1-amino-4-phenylbutan-2-yl]-2-phenylbenzamide
CID 68727278
4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid
CID 108766780
N-[(2R)-1-amino-3-phenylpropan-2-yl]-2-phenylbenzamide
CID 68724752
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid
CID 107823709
(2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 67365051

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzylsulfanyl-2-[(2-phenylbenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-4-benzylsulfanyl-2-[(2-phenylbenzoyl)amino]butanoic acid (CID 149150781) is (2S)-4-benzylsulfanyl-2-[(2-phenylbenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-benzylsulfanyl-2-[(2-phenylbenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-benzylsulfanyl-2-[(2-phenylbenzoyl)amino]butanoic acid is O=C(N[C@@H](CCSCc1ccccc1)C(=O)O)c1ccccc1-c1ccccc1.
What is the InChIKey of (2S)-4-benzylsulfanyl-2-[(2-phenylbenzoyl)amino]butanoic acid?
The InChIKey is ANMNOIHGQWFXFL-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23NO3S/c26-23(21-14-8-7-13-20(21)19-11-5-2-6-12-19)25-22(24(27)28)15-16-29-17-18-9-3-1-4-10-18/h1-14,22H,15-17H2,(H,25,26)(H,27,28)/t22-/m0/s1.
What are the key properties of (2S)-4-benzylsulfanyl-2-[(2-phenylbenzoyl)amino]butanoic acid?
(2S)-4-benzylsulfanyl-2-[(2-phenylbenzoyl)amino]butanoic acid has a molecular weight of 405.52 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzylsulfanyl-2-[(2-phenylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 149150781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).