3-(5-chloro-2-nitrophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid;(2S)-2,6-diaminohexanoic acid

C22H28ClN3O8S — CID 15593460

About 3-(5-chloro-2-nitrophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid;(2S)-2,6-diaminohexanoic acid

3-(5-chloro-2-nitrophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid;(2S)-2,6-diaminohexanoic acid (PubChem CID 15593460) has the molecular formula C22H28ClN3O8S and a molecular weight of 530.00 g/mol. Its IUPAC name is 3-(5-chloro-2-nitrophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

• Compound Name: 3-(5-chloro-2-nitrophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid;(2S)-2,6-diaminohexanoic acid
• PubChem CID: 15593460
• Molecular Formula: C22H28ClN3O8S
• Molecular Weight: 530.00 g/mol
• Exact Mass: 529.13
• IUPAC Name: 3-(5-chloro-2-nitrophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid;(2S)-2,6-diaminohexanoic acid
• SMILES: COc1ccc(C(Sc2cc(Cl)ccc2[N+](=O)[O-])C(O)C(=O)O)cc1.NCCCC[C@H](N)C(=O)O
• InChI: InChI=1S/C16H14ClNO6S.C6H14N2O2/c1-24-11-5-2-9(3-6-11)15(14(19)16(20)21)25-13-8-10(17)4-7-12(13)18(22)23;7-4-2-1-3-5(8)6(9)10/h2-8,14-15,19H,1H3,(H,20,21);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
• InChIKey: QYVZXXKOBDNCPY-ZSCHJXSPSA-N
• XLogP: 3.06
• TPSA: 199.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.00
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-(5-chloro-2-nitrophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid;(2S)-2,6-diaminohexanoic acid?

The IUPAC name of 3-(5-chloro-2-nitrophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid;(2S)-2,6-diaminohexanoic acid (CID 15593460) is 3-(5-chloro-2-nitrophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid;(2S)-2,6-diaminohexanoic acid.

What is the SMILES notation for 3-(5-chloro-2-nitrophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid;(2S)-2,6-diaminohexanoic acid?

The canonical SMILES for 3-(5-chloro-2-nitrophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid;(2S)-2,6-diaminohexanoic acid is COc1ccc(C(Sc2cc(Cl)ccc2[N+](=O)[O-])C(O)C(=O)O)cc1.NCCCC[C@H](N)C(=O)O.

What is the InChIKey of 3-(5-chloro-2-nitrophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid;(2S)-2,6-diaminohexanoic acid?

The InChIKey is QYVZXXKOBDNCPY-ZSCHJXSPSA-N. The full InChI is InChI=1S/C16H14ClNO6S.C6H14N2O2/c1-24-11-5-2-9(3-6-11)15(14(19)16(20)21)25-13-8-10(17)4-7-12(13)18(22)23;7-4-2-1-3-5(8)6(9)10/h2-8,14-15,19H,1H3,(H,20,21);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.

What are the key properties of 3-(5-chloro-2-nitrophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid;(2S)-2,6-diaminohexanoic acid?

3-(5-chloro-2-nitrophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid;(2S)-2,6-diaminohexanoic acid has a molecular weight of 530.00 g/mol, XLogP of 3.06, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-nitrophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid;(2S)-2,6-diaminohexanoic acid is sourced from PubChem (CID 15593460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).