(2R)-2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]propanoic acid

C29H34ClN3O5S — CID 145433790

About (2R)-2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]propanoic acid

(2R)-2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]propanoic acid (PubChem CID 145433790) has the molecular formula C29H34ClN3O5S and a molecular weight of 572.13 g/mol. Its IUPAC name is (2R)-2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]propanoic acid
• PubChem CID: 145433790
• Molecular Formula: C29H34ClN3O5S
• Molecular Weight: 572.13 g/mol
• Exact Mass: 571.19
• IUPAC Name: (2R)-2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]propanoic acid
• SMILES: Cc1cnccc1-c1cccc(C(C)(C)N(CCCC(=O)N[C@H](C)C(=O)O)S(=O)(=O)c2cccc(Cl)c2C)c1
• InChI: InChI=1S/C29H34ClN3O5S/c1-19-18-31-15-14-24(19)22-9-6-10-23(17-22)29(4,5)33(16-8-13-27(34)32-21(3)28(35)36)39(37,38)26-12-7-11-25(30)20(26)2/h6-7,9-12,14-15,17-18,21H,8,13,16H2,1-5H3,(H,32,34)(H,35,36)/t21-/m1/s1
• InChIKey: PSFGCYQXQLGQJY-OAQYLSRUSA-N
• XLogP: 5.31
• TPSA: 116.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.13
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]propanoic acid?

The IUPAC name of (2R)-2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]propanoic acid (CID 145433790) is (2R)-2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]propanoic acid.

What is the SMILES notation for (2R)-2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]propanoic acid?

The canonical SMILES for (2R)-2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]propanoic acid is Cc1cnccc1-c1cccc(C(C)(C)N(CCCC(=O)N[C@H](C)C(=O)O)S(=O)(=O)c2cccc(Cl)c2C)c1.

What is the InChIKey of (2R)-2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]propanoic acid?

The InChIKey is PSFGCYQXQLGQJY-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H34ClN3O5S/c1-19-18-31-15-14-24(19)22-9-6-10-23(17-22)29(4,5)33(16-8-13-27(34)32-21(3)28(35)36)39(37,38)26-12-7-11-25(30)20(26)2/h6-7,9-12,14-15,17-18,21H,8,13,16H2,1-5H3,(H,32,34)(H,35,36)/t21-/m1/s1.

What are the key properties of (2R)-2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]propanoic acid?

(2R)-2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]propanoic acid has a molecular weight of 572.13 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[(3-chloro-2-methylphenyl)sulfonyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoylamino]propanoic acid is sourced from PubChem (CID 145433790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).