(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid

C27H28N2O4S — CID 59746206

IUPAC(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid
SMILESCC(C)N(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C27H28N2O4S/c1-19(2)29(25(30)23-15-9-14-22(16-23)21-12-7-4-8-13-21)27(33)28-24(26(31)32)18-34-17-20-10-5-3-6-11-20/h3-16,19,24H,17-18H2,1-2H3,(H,28,33)(H,31,32)/t24-/m0/s1
InChIKeySUACBTVNNJTVSS-DEOSSOPVSA-N
MW476.60 g/mol
LogP5.30
Rot. Bonds9

About (2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid (PubChem CID 59746206) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid
PubChem CID59746206
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid
SMILESCC(C)N(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C27H28N2O4S/c1-19(2)29(25(30)23-15-9-14-22(16-23)21-12-7-4-8-13-21)27(33)28-24(26(31)32)18-34-17-20-10-5-3-6-11-20/h3-16,19,24H,17-18H2,1-2H3,(H,28,33)(H,31,32)/t24-/m0/s1
InChIKeySUACBTVNNJTVSS-DEOSSOPVSA-N
XLogP5.30
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid (CID 59746206) is (2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid is CC(C)N(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid?
The InChIKey is SUACBTVNNJTVSS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-19(2)29(25(30)23-15-9-14-22(16-23)21-12-7-4-8-13-21)27(33)28-24(26(31)32)18-34-17-20-10-5-3-6-11-20/h3-16,19,24H,17-18H2,1-2H3,(H,28,33)(H,31,32)/t24-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid has a molecular weight of 476.60 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 59746206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).