(2S)-2,6-diaminohexanoic acid;propan-2-yl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate

C29H38ClN5O8 — CID 71744724

About (2S)-2,6-diaminohexanoic acid;propan-2-yl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate

(2S)-2,6-diaminohexanoic acid;propan-2-yl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate (PubChem CID 71744724) has the molecular formula C29H38ClN5O8 and a molecular weight of 620.10 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;propan-2-yl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate.

Molecular Properties

• Compound Name: (2S)-2,6-diaminohexanoic acid;propan-2-yl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
• PubChem CID: 71744724
• Molecular Formula: C29H38ClN5O8
• Molecular Weight: 620.10 g/mol
• Exact Mass: 619.24
• IUPAC Name: (2S)-2,6-diaminohexanoic acid;propan-2-yl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
• SMILES: CC(C)OC(=O)[C@H](O)CN(Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(=O)[nH]o1.NCCCC[C@H](N)C(=O)O
• InChI: InChI=1S/C23H24ClN3O6.C6H14N2O2/c1-14(2)32-23(31)19(28)13-27(25-22(30)20-11-21(29)26-33-20)12-15-6-8-16(9-7-15)17-4-3-5-18(24)10-17;7-4-2-1-3-5(8)6(9)10/h3-11,14,19,28H,12-13H2,1-2H3,(H,25,30)(H,26,29);5H,1-4,7-8H2,(H,9,10)/t19-;5-/m10/s1
• InChIKey: MLWIFQBYWJHKAR-GSYMTMJUSA-N
• XLogP: 2.28
• TPSA: 214.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.10
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;propan-2-yl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?

The IUPAC name of (2S)-2,6-diaminohexanoic acid;propan-2-yl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate (CID 71744724) is (2S)-2,6-diaminohexanoic acid;propan-2-yl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate.

What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;propan-2-yl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?

The canonical SMILES for (2S)-2,6-diaminohexanoic acid;propan-2-yl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate is CC(C)OC(=O)[C@H](O)CN(Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(=O)[nH]o1.NCCCC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2,6-diaminohexanoic acid;propan-2-yl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?

The InChIKey is MLWIFQBYWJHKAR-GSYMTMJUSA-N. The full InChI is InChI=1S/C23H24ClN3O6.C6H14N2O2/c1-14(2)32-23(31)19(28)13-27(25-22(30)20-11-21(29)26-33-20)12-15-6-8-16(9-7-15)17-4-3-5-18(24)10-17;7-4-2-1-3-5(8)6(9)10/h3-11,14,19,28H,12-13H2,1-2H3,(H,25,30)(H,26,29);5H,1-4,7-8H2,(H,9,10)/t19-;5-/m10/s1.

What are the key properties of (2S)-2,6-diaminohexanoic acid;propan-2-yl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?

(2S)-2,6-diaminohexanoic acid;propan-2-yl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate has a molecular weight of 620.10 g/mol, XLogP of 2.28, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diaminohexanoic acid;propan-2-yl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate is sourced from PubChem (CID 71744724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).