(2R)-2-[[[3-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]-3-[(2-phenylphenyl)methylsulfanyl]propanoic acid

C33H31ClN2O4S — CID 24965414

IUPAC(2R)-2-[[[3-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]-3-[(2-phenylphenyl)methylsulfanyl]propanoic acid
SMILESCCCN(C(=O)N[C@@H](CSCc1ccccc1-c1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2Cl)c1
InChIInChI=1S/C33H31ClN2O4S/c1-2-19-36(31(37)25-15-10-14-24(20-25)28-17-8-9-18-29(28)34)33(40)35-30(32(38)39)22-41-21-26-13-6-7-16-27(26)23-11-4-3-5-12-23/h3-18,20,30H,2,19,21-22H2,1H3,(H,35,40)(H,38,39)/t30-/m0/s1
InChIKeyURDXTAYUQRQODI-PMERELPUSA-N
MW587.14 g/mol
LogP7.62
Rot. Bonds11

About (2R)-2-[[[3-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]-3-[(2-phenylphenyl)methylsulfanyl]propanoic acid

(2R)-2-[[[3-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]-3-[(2-phenylphenyl)methylsulfanyl]propanoic acid (PubChem CID 24965414) has the molecular formula C33H31ClN2O4S and a molecular weight of 587.14 g/mol. Its IUPAC name is (2R)-2-[[[3-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]-3-[(2-phenylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[[3-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]-3-[(2-phenylphenyl)methylsulfanyl]propanoic acid
PubChem CID24965414
Molecular FormulaC33H31ClN2O4S
Molecular Weight587.14 g/mol
Exact Mass586.17
IUPAC Name(2R)-2-[[[3-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]-3-[(2-phenylphenyl)methylsulfanyl]propanoic acid
SMILESCCCN(C(=O)N[C@@H](CSCc1ccccc1-c1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2Cl)c1
InChIInChI=1S/C33H31ClN2O4S/c1-2-19-36(31(37)25-15-10-14-24(20-25)28-17-8-9-18-29(28)34)33(40)35-30(32(38)39)22-41-21-26-13-6-7-16-27(26)23-11-4-3-5-12-23/h3-18,20,30H,2,19,21-22H2,1H3,(H,35,40)(H,38,39)/t30-/m0/s1
InChIKeyURDXTAYUQRQODI-PMERELPUSA-N
XLogP7.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.14
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 24968271
CID 24968271
CID 155907143
CID 155907143
CID 155907144
CID 155907144
CID 155907147
CID 155907147
CID 166627030
CID 166627030
CID 166628310
CID 166628310
CID 166631082
CID 166631082
CID 24825777
CID 24825777
CID 24965418
CID 24965418
CID 24966122
CID 24966122
CID 24967195
CID 24967195
CID 59746173
CID 59746173

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[3-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]-3-[(2-phenylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[[3-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]-3-[(2-phenylphenyl)methylsulfanyl]propanoic acid (CID 24965414) is (2R)-2-[[[3-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]-3-[(2-phenylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[[3-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]-3-[(2-phenylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[[3-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]-3-[(2-phenylphenyl)methylsulfanyl]propanoic acid is CCCN(C(=O)N[C@@H](CSCc1ccccc1-c1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2Cl)c1.
What is the InChIKey of (2R)-2-[[[3-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]-3-[(2-phenylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is URDXTAYUQRQODI-PMERELPUSA-N. The full InChI is InChI=1S/C33H31ClN2O4S/c1-2-19-36(31(37)25-15-10-14-24(20-25)28-17-8-9-18-29(28)34)33(40)35-30(32(38)39)22-41-21-26-13-6-7-16-27(26)23-11-4-3-5-12-23/h3-18,20,30H,2,19,21-22H2,1H3,(H,35,40)(H,38,39)/t30-/m0/s1.
What are the key properties of (2R)-2-[[[3-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]-3-[(2-phenylphenyl)methylsulfanyl]propanoic acid?
(2R)-2-[[[3-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]-3-[(2-phenylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 587.14 g/mol, XLogP of 7.62, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[3-(2-chlorophenyl)benzoyl]-propylcarbamoyl]amino]-3-[(2-phenylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 24965414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).