(3S)-3-amino-4-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid

C12H20N4O7S — CID 145454405

About (3S)-3-amino-4-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 145454405) has the molecular formula C12H20N4O7S and a molecular weight of 364.38 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 145454405
• Molecular Formula: C12H20N4O7S
• Molecular Weight: 364.38 g/mol
• Exact Mass: 364.11
• IUPAC Name: (3S)-3-amino-4-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C12H20N4O7S/c13-5(3-9(18)19)10(20)15-6(1-2-8(14)17)11(21)16-7(4-24)12(22)23/h5-7,24H,1-4,13H2,(H2,14,17)(H,15,20)(H,16,21)(H,18,19)(H,22,23)/t5-,6-,7-/m0/s1
• InChIKey: SMZCLQGDQMGESY-ACZMJKKPSA-N
• XLogP: -2.96
• TPSA: 201.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.38
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid (CID 145454405) is (3S)-3-amino-4-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid is NC(=O)CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (3S)-3-amino-4-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is SMZCLQGDQMGESY-ACZMJKKPSA-N. The full InChI is InChI=1S/C12H20N4O7S/c13-5(3-9(18)19)10(20)15-6(1-2-8(14)17)11(21)16-7(4-24)12(22)23/h5-7,24H,1-4,13H2,(H2,14,17)(H,15,20)(H,16,21)(H,18,19)(H,22,23)/t5-,6-,7-/m0/s1.

What are the key properties of (3S)-3-amino-4-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 364.38 g/mol, XLogP of -2.96, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145454405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).