(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid

C25H20ClN5O10 — CID 86585141

About (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid

(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid (PubChem CID 86585141) has the molecular formula C25H20ClN5O10 and a molecular weight of 585.91 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid
• PubChem CID: 86585141
• Molecular Formula: C25H20ClN5O10
• Molecular Weight: 585.91 g/mol
• Exact Mass: 585.09
• IUPAC Name: (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid
• SMILES: O=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(=O)O)c(Cl)c1
• InChI: InChI=1S/C25H20ClN5O10/c26-20-9-14(22(33)27-11-13-2-1-3-18(32)6-13)4-5-19(20)24(35)29-21(25(36)37)12-28-23(34)15-7-16(30(38)39)10-17(8-15)31(40)41/h1-10,21,32H,11-12H2,(H,27,33)(H,28,34)(H,29,35)(H,36,37)/t21-/m0/s1
• InChIKey: HFVQCRQBVQTUDL-NRFANRHFSA-N
• XLogP: 2.40
• TPSA: 231.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.91
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid?

The IUPAC name of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid (CID 86585141) is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid is O=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(=O)O)c(Cl)c1.

What is the InChIKey of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid?

The InChIKey is HFVQCRQBVQTUDL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H20ClN5O10/c26-20-9-14(22(33)27-11-13-2-1-3-18(32)6-13)4-5-19(20)24(35)29-21(25(36)37)12-28-23(34)15-7-16(30(38)39)10-17(8-15)31(40)41/h1-10,21,32H,11-12H2,(H,27,33)(H,28,34)(H,29,35)(H,36,37)/t21-/m0/s1.

What are the key properties of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid?

(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid has a molecular weight of 585.91 g/mol, XLogP of 2.40, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 86585141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).