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

C29H32N2O4S — CID 59746173

IUPAC(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
SMILESCCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(CCc2ccccc2)c1
InChIInChI=1S/C29H32N2O4S/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,2,16-18,20-21H2,1H3,(H,30,35)(H,33,34)/t26-/m0/s1
InChIKeyZWELVFMOZIRFJZ-SANMLTNESA-N
MW504.65 g/mol
LogP5.42
Rot. Bonds12

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

(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethyl)benzoyl]-propylcarbamoyl]amino]propanoic acid (PubChem CID 59746173) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethyl)benzoyl]-propylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
PubChem CID59746173
Molecular FormulaC29H32N2O4S
Molecular Weight504.65 g/mol
Exact Mass504.21
IUPAC Name(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
SMILESCCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(CCc2ccccc2)c1
InChIInChI=1S/C29H32N2O4S/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,2,16-18,20-21H2,1H3,(H,30,35)(H,33,34)/t26-/m0/s1
InChIKeyZWELVFMOZIRFJZ-SANMLTNESA-N
XLogP5.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.42
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-[[[3-(2-phenylethyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethyl)benzoyl]-propylcarbamoyl]amino]propanoic acid (CID 59746173) is (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethyl)benzoyl]-propylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethyl)benzoyl]-propylcarbamoyl]amino]propanoic acid is CCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(CCc2ccccc2)c1.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The InChIKey is ZWELVFMOZIRFJZ-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N2O4S/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,2,16-18,20-21H2,1H3,(H,30,35)(H,33,34)/t26-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[[3-(2-phenylethyl)benzoyl]-propylcarbamoyl]amino]propanoic acid has a molecular weight of 504.65 g/mol, XLogP of 5.42, 12 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-phenylethyl)benzoyl]-propylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 59746173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).