(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

C16H32N4O5 — CID 145456473

About (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 145456473) has the molecular formula C16H32N4O5 and a molecular weight of 360.46 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 145456473
• Molecular Formula: C16H32N4O5
• Molecular Weight: 360.46 g/mol
• Exact Mass: 360.24
• IUPAC Name: (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C16H32N4O5/c1-9(2)8-11(18)14(22)19-12(6-4-5-7-17)15(23)20-13(10(3)21)16(24)25/h9-13,21H,4-8,17-18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t10-,11+,12+,13+/m1/s1
• InChIKey: OVZLLFONXILPDZ-VOAKCMCISA-N
• XLogP: -1.08
• TPSA: 167.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.46
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (CID 145456473) is (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is OVZLLFONXILPDZ-VOAKCMCISA-N. The full InChI is InChI=1S/C16H32N4O5/c1-9(2)8-11(18)14(22)19-12(6-4-5-7-17)15(23)20-13(10(3)21)16(24)25/h9-13,21H,4-8,17-18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t10-,11+,12+,13+/m1/s1.

What are the key properties of (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 360.46 g/mol, XLogP of -1.08, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 145456473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).