(2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid

C27H27FN2O4S — CID 24967195

IUPAC(2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
SMILESCCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C27H27FN2O4S/c1-2-15-30(25(31)22-10-6-9-21(16-22)20-11-13-23(28)14-12-20)27(34)29-24(26(32)33)18-35-17-19-7-4-3-5-8-19/h3-14,16,24H,2,15,17-18H2,1H3,(H,29,34)(H,32,33)/t24-/m0/s1
InChIKeyQEJJKCMUTQWDJI-DEOSSOPVSA-N
MW494.59 g/mol
LogP5.44
Rot. Bonds10

About (2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid (PubChem CID 24967195) has the molecular formula C27H27FN2O4S and a molecular weight of 494.59 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
PubChem CID24967195
Molecular FormulaC27H27FN2O4S
Molecular Weight494.59 g/mol
Exact Mass494.17
IUPAC Name(2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
SMILESCCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C27H27FN2O4S/c1-2-15-30(25(31)22-10-6-9-21(16-22)20-11-13-23(28)14-12-20)27(34)29-24(26(32)33)18-35-17-19-7-4-3-5-8-19/h3-14,16,24H,2,15,17-18H2,1H3,(H,29,34)(H,32,33)/t24-/m0/s1
InChIKeyQEJJKCMUTQWDJI-DEOSSOPVSA-N
XLogP5.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.44
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-(4-fluorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid (CID 24967195) is (2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid is CCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
The InChIKey is QEJJKCMUTQWDJI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27FN2O4S/c1-2-15-30(25(31)22-10-6-9-21(16-22)20-11-13-23(28)14-12-20)27(34)29-24(26(32)33)18-35-17-19-7-4-3-5-8-19/h3-14,16,24H,2,15,17-18H2,1H3,(H,29,34)(H,32,33)/t24-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid has a molecular weight of 494.59 g/mol, XLogP of 5.44, 10 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-(4-fluorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 24967195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).