(2S)-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]-3-[[hydroxy(phenyl)methyl]amino]propanoic acid

C25H24ClN3O7 — CID 163665891

About (2S)-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]-3-[[hydroxy(phenyl)methyl]amino]propanoic acid

(2S)-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]-3-[[hydroxy(phenyl)methyl]amino]propanoic acid (PubChem CID 163665891) has the molecular formula C25H24ClN3O7 and a molecular weight of 513.93 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]-3-[[hydroxy(phenyl)methyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]-3-[[hydroxy(phenyl)methyl]amino]propanoic acid
• PubChem CID: 163665891
• Molecular Formula: C25H24ClN3O7
• Molecular Weight: 513.93 g/mol
• Exact Mass: 513.13
• IUPAC Name: (2S)-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]-3-[[hydroxy(phenyl)methyl]amino]propanoic acid
• SMILES: O=C(NCc1ccc(C(=O)N[C@@H](CNC(O)c2ccccc2)C(=O)O)c(Cl)c1)c1cc(O)cc(O)c1
• InChI: InChI=1S/C25H24ClN3O7/c26-20-8-14(12-27-23(33)16-9-17(30)11-18(31)10-16)6-7-19(20)24(34)29-21(25(35)36)13-28-22(32)15-4-2-1-3-5-15/h1-11,21-22,28,30-32H,12-13H2,(H,27,33)(H,29,34)(H,35,36)/t21-,22?/m0/s1
• InChIKey: IYKLUAGUFDCECK-HMTLIYDFSA-N
• XLogP: 2.14
• TPSA: 168.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.93
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]-3-[[hydroxy(phenyl)methyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]-3-[[hydroxy(phenyl)methyl]amino]propanoic acid (CID 163665891) is (2S)-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]-3-[[hydroxy(phenyl)methyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]-3-[[hydroxy(phenyl)methyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]-3-[[hydroxy(phenyl)methyl]amino]propanoic acid is O=C(NCc1ccc(C(=O)N[C@@H](CNC(O)c2ccccc2)C(=O)O)c(Cl)c1)c1cc(O)cc(O)c1.

What is the InChIKey of (2S)-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]-3-[[hydroxy(phenyl)methyl]amino]propanoic acid?

The InChIKey is IYKLUAGUFDCECK-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H24ClN3O7/c26-20-8-14(12-27-23(33)16-9-17(30)11-18(31)10-16)6-7-19(20)24(34)29-21(25(35)36)13-28-22(32)15-4-2-1-3-5-15/h1-11,21-22,28,30-32H,12-13H2,(H,27,33)(H,29,34)(H,35,36)/t21-,22?/m0/s1.

What are the key properties of (2S)-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]-3-[[hydroxy(phenyl)methyl]amino]propanoic acid?

(2S)-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]-3-[[hydroxy(phenyl)methyl]amino]propanoic acid has a molecular weight of 513.93 g/mol, XLogP of 2.14, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]-3-[[hydroxy(phenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 163665891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).