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

C12H24N4O5 — CID 145456781

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

2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (PubChem CID 145456781) has the molecular formula C12H24N4O5 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
• PubChem CID: 145456781
• Molecular Formula: C12H24N4O5
• Molecular Weight: 304.35 g/mol
• Exact Mass: 304.17
• IUPAC Name: 2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)O
• InChI: InChI=1S/C12H24N4O5/c1-7(17)10(12(21)15-6-9(18)19)16-11(20)8(14)4-2-3-5-13/h7-8,10,17H,2-6,13-14H2,1H3,(H,15,21)(H,16,20)(H,18,19)/t7-,8+,10+/m1/s1
• InChIKey: JHNOXVASMSXSNB-WEDXCCLWSA-N
• XLogP: -2.49
• TPSA: 167.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	304.35
LogP ≤ 5	-2.49
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 2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (CID 145456781) is 2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.

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

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

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

The InChIKey is JHNOXVASMSXSNB-WEDXCCLWSA-N. The full InChI is InChI=1S/C12H24N4O5/c1-7(17)10(12(21)15-6-9(18)19)16-11(20)8(14)4-2-3-5-13/h7-8,10,17H,2-6,13-14H2,1H3,(H,15,21)(H,16,20)(H,18,19)/t7-,8+,10+/m1/s1.

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

2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid has a molecular weight of 304.35 g/mol, XLogP of -2.49, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid is sourced from PubChem (CID 145456781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).