(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid

C29H28N2O4S — CID 24965418

IUPAC(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
SMILESCCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C29H28N2O4S/c1-2-18-31(29(35)30-26(28(33)34)21-36-20-24-12-7-4-8-13-24)27(32)25-15-9-14-23(19-25)17-16-22-10-5-3-6-11-22/h3-15,19,26H,2,18,20-21H2,1H3,(H,30,35)(H,33,34)/t26-/m0/s1
InChIKeyCJGVHHUUWPSLCU-SANMLTNESA-N
MW500.62 g/mol
LogP5.03
Rot. Bonds9

About (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid (PubChem CID 24965418) has the molecular formula C29H28N2O4S and a molecular weight of 500.62 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
PubChem CID24965418
Molecular FormulaC29H28N2O4S
Molecular Weight500.62 g/mol
Exact Mass500.18
IUPAC Name(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
SMILESCCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C29H28N2O4S/c1-2-18-31(29(35)30-26(28(33)34)21-36-20-24-12-7-4-8-13-24)27(32)25-15-9-14-23(19-25)17-16-22-10-5-3-6-11-22/h3-15,19,26H,2,18,20-21H2,1H3,(H,30,35)(H,33,34)/t26-/m0/s1
InChIKeyCJGVHHUUWPSLCU-SANMLTNESA-N
XLogP5.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid (CID 24965418) is (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid is CCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The InChIKey is CJGVHHUUWPSLCU-SANMLTNESA-N. The full InChI is InChI=1S/C29H28N2O4S/c1-2-18-31(29(35)30-26(28(33)34)21-36-20-24-12-7-4-8-13-24)27(32)25-15-9-14-23(19-25)17-16-22-10-5-3-6-11-22/h3-15,19,26H,2,18,20-21H2,1H3,(H,30,35)(H,33,34)/t26-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid has a molecular weight of 500.62 g/mol, XLogP of 5.03, 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-(2-phenylethynyl)benzoyl]-propylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 24965418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).