(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]-4-methylpentanoic acid

C17H32N4O6 — CID 175926003

About (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]-4-methylpentanoic acid (PubChem CID 175926003) has the molecular formula C17H32N4O6 and a molecular weight of 388.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 175926003
• Molecular Formula: C17H32N4O6
• Molecular Weight: 388.47 g/mol
• Exact Mass: 388.23
• IUPAC Name: (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](N)CCCCN)C(=O)O
• InChI: InChI=1S/C17H32N4O6/c1-10(2)9-13(17(26)27)21-16(25)12(6-7-14(22)23)20-15(24)11(19)5-3-4-8-18/h10-13H,3-9,18-19H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)(H,26,27)/t11-,12+,13+/m1/s1
• InChIKey: DCRWPTBMWMGADO-AGIUHOORSA-N
• XLogP: -0.59
• TPSA: 184.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.47
LogP ≤ 5	-0.59
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)-2-[[(2S)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]-4-methylpentanoic acid (CID 175926003) is (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](N)CCCCN)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]-4-methylpentanoic acid?

The InChIKey is DCRWPTBMWMGADO-AGIUHOORSA-N. The full InChI is InChI=1S/C17H32N4O6/c1-10(2)9-13(17(26)27)21-16(25)12(6-7-14(22)23)20-15(24)11(19)5-3-4-8-18/h10-13H,3-9,18-19H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)(H,26,27)/t11-,12+,13+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]-4-methylpentanoic acid has a molecular weight of 388.47 g/mol, XLogP of -0.59, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 175926003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).