(2S)-2,6-diaminohexanoic acid;2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid

C33H38N4O7 — CID 56592849

About (2S)-2,6-diaminohexanoic acid;2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid

(2S)-2,6-diaminohexanoic acid;2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (PubChem CID 56592849) has the molecular formula C33H38N4O7 and a molecular weight of 602.69 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2,6-diaminohexanoic acid;2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
• PubChem CID: 56592849
• Molecular Formula: C33H38N4O7
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.27
• IUPAC Name: (2S)-2,6-diaminohexanoic acid;2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.NCCCC[C@H](N)C(=O)O
• InChI: InChI=1S/C27H24N2O5.C6H14N2O2/c1-17-25(28-27(32)33-18(2)20-6-4-3-5-7-20)26(34-29-17)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-24(30)31;7-4-2-1-3-5(8)6(9)10/h3-15,18H,16H2,1-2H3,(H,28,32)(H,30,31);5H,1-4,7-8H2,(H,9,10)/t18-;5-/m10/s1
• InChIKey: MMAZQKGUXRYTHR-KKWLJOQRSA-N
• XLogP: 5.78
• TPSA: 191.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?

The IUPAC name of (2S)-2,6-diaminohexanoic acid;2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (CID 56592849) is (2S)-2,6-diaminohexanoic acid;2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.

What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?

The canonical SMILES for (2S)-2,6-diaminohexanoic acid;2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.NCCCC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2,6-diaminohexanoic acid;2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?

The InChIKey is MMAZQKGUXRYTHR-KKWLJOQRSA-N. The full InChI is InChI=1S/C27H24N2O5.C6H14N2O2/c1-17-25(28-27(32)33-18(2)20-6-4-3-5-7-20)26(34-29-17)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-24(30)31;7-4-2-1-3-5(8)6(9)10/h3-15,18H,16H2,1-2H3,(H,28,32)(H,30,31);5H,1-4,7-8H2,(H,9,10)/t18-;5-/m10/s1.

What are the key properties of (2S)-2,6-diaminohexanoic acid;2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?

(2S)-2,6-diaminohexanoic acid;2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid has a molecular weight of 602.69 g/mol, XLogP of 5.78, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diaminohexanoic acid;2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 56592849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).