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

C31H27ClN2O4S — CID 11512415

IUPAC3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
SMILESO=C(O)C(CSCc1ccccc1)NC(=O)N(Cc1ccc(Cl)cc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H27ClN2O4S/c32-27-17-11-22(12-18-27)19-34(29(35)26-15-13-25(14-16-26)24-9-5-2-6-10-24)31(38)33-28(30(36)37)21-39-20-23-7-3-1-4-8-23/h1-18,28H,19-21H2,(H,33,38)(H,36,37)
InChIKeyXVIPTAFIAVVCGY-UHFFFAOYSA-N
MW559.09 g/mol
LogP6.75
Rot. Bonds10

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

3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid (PubChem CID 11512415) has the molecular formula C31H27ClN2O4S and a molecular weight of 559.09 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
PubChem CID11512415
Molecular FormulaC31H27ClN2O4S
Molecular Weight559.09 g/mol
Exact Mass558.14
IUPAC Name3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
SMILESO=C(O)C(CSCc1ccccc1)NC(=O)N(Cc1ccc(Cl)cc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H27ClN2O4S/c32-27-17-11-22(12-18-27)19-34(29(35)26-15-13-25(14-16-26)24-9-5-2-6-10-24)31(38)33-28(30(36)37)21-39-20-23-7-3-1-4-8-23/h1-18,28H,19-21H2,(H,33,38)(H,36,37)
InChIKeyXVIPTAFIAVVCGY-UHFFFAOYSA-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 3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid (CID 11512415) is 3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid is O=C(O)C(CSCc1ccccc1)NC(=O)N(Cc1ccc(Cl)cc1)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The InChIKey is XVIPTAFIAVVCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O4S/c32-27-17-11-22(12-18-27)19-34(29(35)26-15-13-25(14-16-26)24-9-5-2-6-10-24)31(38)33-28(30(36)37)21-39-20-23-7-3-1-4-8-23/h1-18,28H,19-21H2,(H,33,38)(H,36,37).
What are the key properties of 3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(4-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 3-benzylsulfanyl-2-[[(4-chlorophenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 11512415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).