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

C32H30N2O5S — CID 24968270

IUPAC(2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
SMILESCOc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(=O)O)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C32H30N2O5S/c1-39-28-18-12-23(13-19-28)20-34(30(35)27-16-14-26(15-17-27)25-10-6-3-7-11-25)32(38)33-29(31(36)37)22-40-21-24-8-4-2-5-9-24/h2-19,29H,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1
InChIKeyJRMDJKQJMHSYHI-LJAQVGFWSA-N
MW554.67 g/mol
LogP6.10
Rot. Bonds11

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

(2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid (PubChem CID 24968270) has the molecular formula C32H30N2O5S and a molecular weight of 554.67 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
PubChem CID24968270
Molecular FormulaC32H30N2O5S
Molecular Weight554.67 g/mol
Exact Mass554.19
IUPAC Name(2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
SMILESCOc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(=O)O)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C32H30N2O5S/c1-39-28-18-12-23(13-19-28)20-34(30(35)27-16-14-26(15-17-27)25-10-6-3-7-11-25)32(38)33-29(31(36)37)22-40-21-24-8-4-2-5-9-24/h2-19,29H,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1
InChIKeyJRMDJKQJMHSYHI-LJAQVGFWSA-N
XLogP6.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-3-benzylsulfanyl-2-[[[4-(4-methoxyphenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 24968267
(2R)-3-benzylsulfanyl-2-[[3-methylbutyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 59746212
(2R)-3-benzylsulfanyl-2-[[[4-(4-chlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 24968268
(2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid
CID 123826533
(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 66559484
(2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid
CID 24967196
(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10364791
(2R)-3-benzylsulfanyl-2-[[[3-(carboxymethyl)-5-phenylbenzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746246
(2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746292
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 91078903
(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 90860279
(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 107774236

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid (CID 24968270) is (2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid is COc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(=O)O)C(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The InChIKey is JRMDJKQJMHSYHI-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H30N2O5S/c1-39-28-18-12-23(13-19-28)20-34(30(35)27-16-14-26(15-17-27)25-10-6-3-7-11-25)32(38)33-29(31(36)37)22-40-21-24-8-4-2-5-9-24/h2-19,29H,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid has a molecular weight of 554.67 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 24968270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).