(2S)-2-amino-6-[[(Z)-3-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-oxo-1-sulfanylprop-1-en-2-yl]amino]-6-oxohexanoic acid

C14H23N3O6S — CID 76763953

About (2S)-2-amino-6-[[(Z)-3-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-oxo-1-sulfanylprop-1-en-2-yl]amino]-6-oxohexanoic acid

(2S)-2-amino-6-[[(Z)-3-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-oxo-1-sulfanylprop-1-en-2-yl]amino]-6-oxohexanoic acid (PubChem CID 76763953) has the molecular formula C14H23N3O6S and a molecular weight of 361.42 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(Z)-3-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-oxo-1-sulfanylprop-1-en-2-yl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-6-[[(Z)-3-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-oxo-1-sulfanylprop-1-en-2-yl]amino]-6-oxohexanoic acid
• PubChem CID: 76763953
• Molecular Formula: C14H23N3O6S
• Molecular Weight: 361.42 g/mol
• Exact Mass: 361.13
• IUPAC Name: (2S)-2-amino-6-[[(Z)-3-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-oxo-1-sulfanylprop-1-en-2-yl]amino]-6-oxohexanoic acid
• SMILES: CC(C)[C@@H](NC(=O)/C(=C/S)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O
• InChI: InChI=1S/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h6-8,11,24H,3-5,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/b9-6-/t8-,11+/m0/s1
• InChIKey: ZDISTFOJLIYYPQ-CPXYCWQVSA-N
• XLogP: -0.32
• TPSA: 158.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.42
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(Z)-3-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-oxo-1-sulfanylprop-1-en-2-yl]amino]-6-oxohexanoic acid?

The IUPAC name of (2S)-2-amino-6-[[(Z)-3-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-oxo-1-sulfanylprop-1-en-2-yl]amino]-6-oxohexanoic acid (CID 76763953) is (2S)-2-amino-6-[[(Z)-3-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-oxo-1-sulfanylprop-1-en-2-yl]amino]-6-oxohexanoic acid.

What is the SMILES notation for (2S)-2-amino-6-[[(Z)-3-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-oxo-1-sulfanylprop-1-en-2-yl]amino]-6-oxohexanoic acid?

The canonical SMILES for (2S)-2-amino-6-[[(Z)-3-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-oxo-1-sulfanylprop-1-en-2-yl]amino]-6-oxohexanoic acid is CC(C)[C@@H](NC(=O)/C(=C/S)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-amino-6-[[(Z)-3-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-oxo-1-sulfanylprop-1-en-2-yl]amino]-6-oxohexanoic acid?

The InChIKey is ZDISTFOJLIYYPQ-CPXYCWQVSA-N. The full InChI is InChI=1S/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h6-8,11,24H,3-5,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/b9-6-/t8-,11+/m0/s1.

What are the key properties of (2S)-2-amino-6-[[(Z)-3-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-oxo-1-sulfanylprop-1-en-2-yl]amino]-6-oxohexanoic acid?

(2S)-2-amino-6-[[(Z)-3-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-oxo-1-sulfanylprop-1-en-2-yl]amino]-6-oxohexanoic acid has a molecular weight of 361.42 g/mol, XLogP of -0.32, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-6-[[(Z)-3-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-oxo-1-sulfanylprop-1-en-2-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 76763953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).