(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid

C28H30N2O4S — CID 59746210

IUPAC(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid
SMILESCCCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H30N2O4S/c1-2-3-17-30(26(31)24-16-10-15-23(18-24)22-13-8-5-9-14-22)28(34)29-25(27(32)33)20-35-19-21-11-6-4-7-12-21/h4-16,18,25H,2-3,17,19-20H2,1H3,(H,29,34)(H,32,33)/t25-/m0/s1
InChIKeyIPNILXROBDQUKW-VWLOTQADSA-N
MW490.63 g/mol
LogP5.69
Rot. Bonds11

About (2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid (PubChem CID 59746210) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid
PubChem CID59746210
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid
SMILESCCCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H30N2O4S/c1-2-3-17-30(26(31)24-16-10-15-23(18-24)22-13-8-5-9-14-22)28(34)29-25(27(32)33)20-35-19-21-11-6-4-7-12-21/h4-16,18,25H,2-3,17,19-20H2,1H3,(H,29,34)(H,32,33)/t25-/m0/s1
InChIKeyIPNILXROBDQUKW-VWLOTQADSA-N
XLogP5.69
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.69
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-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid (CID 59746210) is (2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid is CCCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid?
The InChIKey is IPNILXROBDQUKW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-2-3-17-30(26(31)24-16-10-15-23(18-24)22-13-8-5-9-14-22)28(34)29-25(27(32)33)20-35-19-21-11-6-4-7-12-21/h4-16,18,25H,2-3,17,19-20H2,1H3,(H,29,34)(H,32,33)/t25-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid has a molecular weight of 490.63 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 59746210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).