(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid

C13H26N4O6 — CID 145456786

About (2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 145456786) has the molecular formula C13H26N4O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 145456786
• Molecular Formula: C13H26N4O6
• Molecular Weight: 334.37 g/mol
• Exact Mass: 334.19
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C13H26N4O6/c1-7(19)10(12(21)16-9(6-18)13(22)23)17-11(20)8(15)4-2-3-5-14/h7-10,18-19H,2-6,14-15H2,1H3,(H,16,21)(H,17,20)(H,22,23)/t7-,8+,9+,10+/m1/s1
• InChIKey: RMOKGALPSPOYKE-KATARQTJSA-N
• XLogP: -3.13
• TPSA: 188.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	334.37
LogP ≤ 5	-3.13
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,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid (CID 145456786) is (2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is RMOKGALPSPOYKE-KATARQTJSA-N. The full InChI is InChI=1S/C13H26N4O6/c1-7(19)10(12(21)16-9(6-18)13(22)23)17-11(20)8(15)4-2-3-5-14/h7-10,18-19H,2-6,14-15H2,1H3,(H,16,21)(H,17,20)(H,22,23)/t7-,8+,9+,10+/m1/s1.

What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 334.37 g/mol, XLogP of -3.13, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 145456786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).