2-[[(2S)-6-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]hydrazinyl]-1-oxohexan-2-yl]carbamoylamino]-3-hydroxybutanoic acid

C14H28N6O7 — CID 144805960

About 2-[[(2S)-6-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]hydrazinyl]-1-oxohexan-2-yl]carbamoylamino]-3-hydroxybutanoic acid

2-[[(2S)-6-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]hydrazinyl]-1-oxohexan-2-yl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 144805960) has the molecular formula C14H28N6O7 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[[(2S)-6-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]hydrazinyl]-1-oxohexan-2-yl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-6-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]hydrazinyl]-1-oxohexan-2-yl]carbamoylamino]-3-hydroxybutanoic acid
• PubChem CID: 144805960
• Molecular Formula: C14H28N6O7
• Molecular Weight: 392.41 g/mol
• Exact Mass: 392.20
• IUPAC Name: 2-[[(2S)-6-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]hydrazinyl]-1-oxohexan-2-yl]carbamoylamino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)N[C@@H](CCCCN)C(=O)NNC(=O)[C@@H](N)CO)C(=O)O
• InChI: InChI=1S/C14H28N6O7/c1-7(22)10(13(25)26)18-14(27)17-9(4-2-3-5-15)12(24)20-19-11(23)8(16)6-21/h7-10,21-22H,2-6,15-16H2,1H3,(H,19,23)(H,20,24)(H,25,26)(H2,17,18,27)/t7?,8-,9-,10?/m0/s1
• InChIKey: LMOJVVYZEJEFOC-ZNHWEVIXSA-N
• XLogP: -3.92
• TPSA: 229.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.41
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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 2-[[(2S)-6-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]hydrazinyl]-1-oxohexan-2-yl]carbamoylamino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[(2S)-6-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]hydrazinyl]-1-oxohexan-2-yl]carbamoylamino]-3-hydroxybutanoic acid (CID 144805960) is 2-[[(2S)-6-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]hydrazinyl]-1-oxohexan-2-yl]carbamoylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[(2S)-6-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]hydrazinyl]-1-oxohexan-2-yl]carbamoylamino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[(2S)-6-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]hydrazinyl]-1-oxohexan-2-yl]carbamoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)N[C@@H](CCCCN)C(=O)NNC(=O)[C@@H](N)CO)C(=O)O.

What is the InChIKey of 2-[[(2S)-6-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]hydrazinyl]-1-oxohexan-2-yl]carbamoylamino]-3-hydroxybutanoic acid?

The InChIKey is LMOJVVYZEJEFOC-ZNHWEVIXSA-N. The full InChI is InChI=1S/C14H28N6O7/c1-7(22)10(13(25)26)18-14(27)17-9(4-2-3-5-15)12(24)20-19-11(23)8(16)6-21/h7-10,21-22H,2-6,15-16H2,1H3,(H,19,23)(H,20,24)(H,25,26)(H2,17,18,27)/t7?,8-,9-,10?/m0/s1.

What are the key properties of 2-[[(2S)-6-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]hydrazinyl]-1-oxohexan-2-yl]carbamoylamino]-3-hydroxybutanoic acid?

2-[[(2S)-6-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]hydrazinyl]-1-oxohexan-2-yl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 392.41 g/mol, XLogP of -3.92, 11 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-6-amino-1-[2-[(2S)-2-amino-3-hydroxypropanoyl]hydrazinyl]-1-oxohexan-2-yl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 144805960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).