(2R)-2-[[(3-benzylbenzoyl)-propylcarbamoyl]amino]-3-benzylsulfanylpropanoic acid

C28H30N2O4S — CID 59746186

IUPAC(2R)-2-[[(3-benzylbenzoyl)-propylcarbamoyl]amino]-3-benzylsulfanylpropanoic acid
SMILESCCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(Cc2ccccc2)c1
InChIInChI=1S/C28H30N2O4S/c1-2-16-30(26(31)24-15-9-14-23(18-24)17-21-10-5-3-6-11-21)28(34)29-25(27(32)33)20-35-19-22-12-7-4-8-13-22/h3-15,18,25H,2,16-17,19-20H2,1H3,(H,29,34)(H,32,33)/t25-/m0/s1
InChIKeySFSRVXKSAZELJZ-VWLOTQADSA-N
MW490.63 g/mol
LogP5.23
Rot. Bonds11

About (2R)-2-[[(3-benzylbenzoyl)-propylcarbamoyl]amino]-3-benzylsulfanylpropanoic acid

(2R)-2-[[(3-benzylbenzoyl)-propylcarbamoyl]amino]-3-benzylsulfanylpropanoic acid (PubChem CID 59746186) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is (2R)-2-[[(3-benzylbenzoyl)-propylcarbamoyl]amino]-3-benzylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3-benzylbenzoyl)-propylcarbamoyl]amino]-3-benzylsulfanylpropanoic acid
PubChem CID59746186
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name(2R)-2-[[(3-benzylbenzoyl)-propylcarbamoyl]amino]-3-benzylsulfanylpropanoic acid
SMILESCCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(Cc2ccccc2)c1
InChIInChI=1S/C28H30N2O4S/c1-2-16-30(26(31)24-15-9-14-23(18-24)17-21-10-5-3-6-11-21)28(34)29-25(27(32)33)20-35-19-22-12-7-4-8-13-22/h3-15,18,25H,2,16-17,19-20H2,1H3,(H,29,34)(H,32,33)/t25-/m0/s1
InChIKeySFSRVXKSAZELJZ-VWLOTQADSA-N
XLogP5.23
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 ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3-benzylbenzoyl)-propylcarbamoyl]amino]-3-benzylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(3-benzylbenzoyl)-propylcarbamoyl]amino]-3-benzylsulfanylpropanoic acid (CID 59746186) is (2R)-2-[[(3-benzylbenzoyl)-propylcarbamoyl]amino]-3-benzylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(3-benzylbenzoyl)-propylcarbamoyl]amino]-3-benzylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(3-benzylbenzoyl)-propylcarbamoyl]amino]-3-benzylsulfanylpropanoic acid is CCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(Cc2ccccc2)c1.
What is the InChIKey of (2R)-2-[[(3-benzylbenzoyl)-propylcarbamoyl]amino]-3-benzylsulfanylpropanoic acid?
The InChIKey is SFSRVXKSAZELJZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-2-16-30(26(31)24-15-9-14-23(18-24)17-21-10-5-3-6-11-21)28(34)29-25(27(32)33)20-35-19-22-12-7-4-8-13-22/h3-15,18,25H,2,16-17,19-20H2,1H3,(H,29,34)(H,32,33)/t25-/m0/s1.
What are the key properties of (2R)-2-[[(3-benzylbenzoyl)-propylcarbamoyl]amino]-3-benzylsulfanylpropanoic acid?
(2R)-2-[[(3-benzylbenzoyl)-propylcarbamoyl]amino]-3-benzylsulfanylpropanoic acid has a molecular weight of 490.63 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3-benzylbenzoyl)-propylcarbamoyl]amino]-3-benzylsulfanylpropanoic acid is sourced from PubChem (CID 59746186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).