(2S)-2-[(4-chloro-2-methylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid

C31H34ClNO6 — CID 58545743

About (2S)-2-[(4-chloro-2-methylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid

(2S)-2-[(4-chloro-2-methylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid (PubChem CID 58545743) has the molecular formula C31H34ClNO6 and a molecular weight of 552.07 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-2-methylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-chloro-2-methylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
• PubChem CID: 58545743
• Molecular Formula: C31H34ClNO6
• Molecular Weight: 552.07 g/mol
• Exact Mass: 551.21
• IUPAC Name: (2S)-2-[(4-chloro-2-methylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(Cl)cc3C)C(=O)O)cc2)cc1
• InChI: InChI=1S/C31H34ClNO6/c1-3-4-5-6-7-18-38-25-15-10-23(11-16-25)31(37)39-26-13-8-22(9-14-26)20-28(30(35)36)33-29(34)27-17-12-24(32)19-21(27)2/h8-17,19,28H,3-7,18,20H2,1-2H3,(H,33,34)(H,35,36)/t28-/m0/s1
• InChIKey: FJZIIWCLOXWEND-NDEPHWFRSA-N
• XLogP: 6.64
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.07
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-2-methylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?

The IUPAC name of (2S)-2-[(4-chloro-2-methylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid (CID 58545743) is (2S)-2-[(4-chloro-2-methylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(4-chloro-2-methylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(4-chloro-2-methylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(Cl)cc3C)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-2-[(4-chloro-2-methylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?

The InChIKey is FJZIIWCLOXWEND-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H34ClNO6/c1-3-4-5-6-7-18-38-25-15-10-23(11-16-25)31(37)39-26-13-8-22(9-14-26)20-28(30(35)36)33-29(34)27-17-12-24(32)19-21(27)2/h8-17,19,28H,3-7,18,20H2,1-2H3,(H,33,34)(H,35,36)/t28-/m0/s1.

What are the key properties of (2S)-2-[(4-chloro-2-methylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?

(2S)-2-[(4-chloro-2-methylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid has a molecular weight of 552.07 g/mol, XLogP of 6.64, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chloro-2-methylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 58545743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).