(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid

C12H22N4O5S — CID 46882697

About (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid

(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid (PubChem CID 46882697) has the molecular formula C12H22N4O5S and a molecular weight of 334.40 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid
• PubChem CID: 46882697
• Molecular Formula: C12H22N4O5S
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.13
• IUPAC Name: (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CS)C(N)=O
• InChI: InChI=1S/C12H22N4O5S/c13-4-2-1-3-7(11(14)20)16-12(21)8(5-10(18)19)15-9(17)6-22/h7-8,22H,1-6,13H2,(H2,14,20)(H,15,17)(H,16,21)(H,18,19)/t7-,8-/m0/s1
• InChIKey: QXJWJGNOGIFLND-YUMQZZPRSA-N
• XLogP: -2.03
• TPSA: 164.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	334.40
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid (CID 46882697) is (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid is NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CS)C(N)=O.

What is the InChIKey of (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid?

The InChIKey is QXJWJGNOGIFLND-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H22N4O5S/c13-4-2-1-3-7(11(14)20)16-12(21)8(5-10(18)19)15-9(17)6-22/h7-8,22H,1-6,13H2,(H2,14,20)(H,15,17)(H,16,21)(H,18,19)/t7-,8-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid?

(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid has a molecular weight of 334.40 g/mol, XLogP of -2.03, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 46882697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).