(2S)-2-amino-6-[[(2R)-1-[(1R,2R)-1-carboxy-3-hydroxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid

C15H26N2O8S — CID 5326861

About (2S)-2-amino-6-[[(2R)-1-[(1R,2R)-1-carboxy-3-hydroxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid

(2S)-2-amino-6-[[(2R)-1-[(1R,2R)-1-carboxy-3-hydroxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid (PubChem CID 5326861) has the molecular formula C15H26N2O8S and a molecular weight of 394.45 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(2R)-1-[(1R,2R)-1-carboxy-3-hydroxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-6-[[(2R)-1-[(1R,2R)-1-carboxy-3-hydroxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid
• PubChem CID: 5326861
• Molecular Formula: C15H26N2O8S
• Molecular Weight: 394.45 g/mol
• Exact Mass: 394.14
• IUPAC Name: (2S)-2-amino-6-[[(2R)-1-[(1R,2R)-1-carboxy-3-hydroxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid
• SMILES: CC(S)[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)O[C@@H](C(=O)O)[C@H](C)CO
• InChI: InChI=1S/C15H26N2O8S/c1-7(6-18)12(14(22)23)25-15(24)11(8(2)26)17-10(19)5-3-4-9(16)13(20)21/h7-9,11-12,18,26H,3-6,16H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t7-,8?,9+,11+,12-/m1/s1
• InChIKey: STRZDPTYCSTREX-REPRRNBMSA-N
• XLogP: -1.00
• TPSA: 176.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.45
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(2R)-1-[(1R,2R)-1-carboxy-3-hydroxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid?

The IUPAC name of (2S)-2-amino-6-[[(2R)-1-[(1R,2R)-1-carboxy-3-hydroxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid (CID 5326861) is (2S)-2-amino-6-[[(2R)-1-[(1R,2R)-1-carboxy-3-hydroxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid.

What is the SMILES notation for (2S)-2-amino-6-[[(2R)-1-[(1R,2R)-1-carboxy-3-hydroxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid?

The canonical SMILES for (2S)-2-amino-6-[[(2R)-1-[(1R,2R)-1-carboxy-3-hydroxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid is CC(S)[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)O[C@@H](C(=O)O)[C@H](C)CO.

What is the InChIKey of (2S)-2-amino-6-[[(2R)-1-[(1R,2R)-1-carboxy-3-hydroxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid?

The InChIKey is STRZDPTYCSTREX-REPRRNBMSA-N. The full InChI is InChI=1S/C15H26N2O8S/c1-7(6-18)12(14(22)23)25-15(24)11(8(2)26)17-10(19)5-3-4-9(16)13(20)21/h7-9,11-12,18,26H,3-6,16H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t7-,8?,9+,11+,12-/m1/s1.

What are the key properties of (2S)-2-amino-6-[[(2R)-1-[(1R,2R)-1-carboxy-3-hydroxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid?

(2S)-2-amino-6-[[(2R)-1-[(1R,2R)-1-carboxy-3-hydroxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid has a molecular weight of 394.45 g/mol, XLogP of -1.00, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-6-[[(2R)-1-[(1R,2R)-1-carboxy-3-hydroxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 5326861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).