(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid

C29H27NO3S — CID 54263811

IUPAC(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2cccc3ccccc23)cc1)C(=O)O)C(CS)Cc1ccccc1
InChIInChI=1S/C29H27NO3S/c31-28(24(19-34)17-20-7-2-1-3-8-20)30-27(29(32)33)18-21-13-15-23(16-14-21)26-12-6-10-22-9-4-5-11-25(22)26/h1-16,24,27,34H,17-19H2,(H,30,31)(H,32,33)/t24?,27-/m0/s1
InChIKeyRFJAKAUXJGMXMB-WKDCXCOVSA-N
MW469.61 g/mol
LogP5.41
Rot. Bonds9

About (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid

(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid (PubChem CID 54263811) has the molecular formula C29H27NO3S and a molecular weight of 469.61 g/mol. Its IUPAC name is (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
PubChem CID54263811
Molecular FormulaC29H27NO3S
Molecular Weight469.61 g/mol
Exact Mass469.17
IUPAC Name(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2cccc3ccccc23)cc1)C(=O)O)C(CS)Cc1ccccc1
InChIInChI=1S/C29H27NO3S/c31-28(24(19-34)17-20-7-2-1-3-8-20)30-27(29(32)33)18-21-13-15-23(16-14-21)26-12-6-10-22-9-4-5-11-25(22)26/h1-16,24,27,34H,17-19H2,(H,30,31)(H,32,33)/t24?,27-/m0/s1
InChIKeyRFJAKAUXJGMXMB-WKDCXCOVSA-N
XLogP5.41
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 67590007
2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-[4-(furan-3-yl)phenyl]propanoic acid
CID 19604140
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid
CID 56609958
(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
(2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid
CID 139677512
(2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
CID 54566496
(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 122406305
(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10364791
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid (CID 54263811) is (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid is O=C(N[C@@H](Cc1ccc(-c2cccc3ccccc23)cc1)C(=O)O)C(CS)Cc1ccccc1.
What is the InChIKey of (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid?
The InChIKey is RFJAKAUXJGMXMB-WKDCXCOVSA-N. The full InChI is InChI=1S/C29H27NO3S/c31-28(24(19-34)17-20-7-2-1-3-8-20)30-27(29(32)33)18-21-13-15-23(16-14-21)26-12-6-10-22-9-4-5-11-25(22)26/h1-16,24,27,34H,17-19H2,(H,30,31)(H,32,33)/t24?,27-/m0/s1.
What are the key properties of (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid?
(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid has a molecular weight of 469.61 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid is sourced from PubChem (CID 54263811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).