(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

C12H24N4O6 — CID 145457816

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 145457816) has the molecular formula C12H24N4O6 and a molecular weight of 320.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 145457816
• Molecular Formula: C12H24N4O6
• Molecular Weight: 320.35 g/mol
• Exact Mass: 320.17
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C12H24N4O6/c13-4-2-1-3-8(15-10(19)7(14)5-17)11(20)16-9(6-18)12(21)22/h7-9,17-18H,1-6,13-14H2,(H,15,19)(H,16,20)(H,21,22)/t7-,8-,9-/m0/s1
• InChIKey: FPCGZYMRFFIYIH-CIUDSAMLSA-N
• XLogP: -3.52
• TPSA: 188.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	320.35
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (CID 145457816) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is NCCCC[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is FPCGZYMRFFIYIH-CIUDSAMLSA-N. The full InChI is InChI=1S/C12H24N4O6/c13-4-2-1-3-8(15-10(19)7(14)5-17)11(20)16-9(6-18)12(21)22/h7-9,17-18H,1-6,13-14H2,(H,15,19)(H,16,20)(H,21,22)/t7-,8-,9-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 320.35 g/mol, XLogP of -3.52, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 145457816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).