(2R)-3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid

C31H27ClN2O4S — CID 59746179

IUPAC(2R)-3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid
SMILESO=C(O)[C@H](CSCc1ccccc1)NC(=O)N(Cc1ccc(Cl)cc1)C(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C31H27ClN2O4S/c32-27-16-14-22(15-17-27)19-34(29(35)26-13-7-12-25(18-26)24-10-5-2-6-11-24)31(38)33-28(30(36)37)21-39-20-23-8-3-1-4-9-23/h1-18,28H,19-21H2,(H,33,38)(H,36,37)/t28-/m0/s1
InChIKeyGUENHEDDWPYYAM-NDEPHWFRSA-N
MW559.09 g/mol
LogP6.75
Rot. Bonds10

About (2R)-3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid (PubChem CID 59746179) has the molecular formula C31H27ClN2O4S and a molecular weight of 559.09 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid
PubChem CID59746179
Molecular FormulaC31H27ClN2O4S
Molecular Weight559.09 g/mol
Exact Mass558.14
IUPAC Name(2R)-3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid
SMILESO=C(O)[C@H](CSCc1ccccc1)NC(=O)N(Cc1ccc(Cl)cc1)C(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C31H27ClN2O4S/c32-27-16-14-22(15-17-27)19-34(29(35)26-13-7-12-25(18-26)24-10-5-2-6-11-24)31(38)33-28(30(36)37)21-39-20-23-8-3-1-4-9-23/h1-18,28H,19-21H2,(H,33,38)(H,36,37)/t28-/m0/s1
InChIKeyGUENHEDDWPYYAM-NDEPHWFRSA-N
XLogP6.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.09
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid (CID 59746179) is (2R)-3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid is O=C(O)[C@H](CSCc1ccccc1)NC(=O)N(Cc1ccc(Cl)cc1)C(=O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The InChIKey is GUENHEDDWPYYAM-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H27ClN2O4S/c32-27-16-14-22(15-17-27)19-34(29(35)26-13-7-12-25(18-26)24-10-5-2-6-11-24)31(38)33-28(30(36)37)21-39-20-23-8-3-1-4-9-23/h1-18,28H,19-21H2,(H,33,38)(H,36,37)/t28-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid has a molecular weight of 559.09 g/mol, XLogP of 6.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 59746179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).