2-amino-N-[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-methylbutanamide

C12H24N4O4S — CID 174671136

About 2-amino-N-[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-methylbutanamide

2-amino-N-[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-methylbutanamide (PubChem CID 174671136) has the molecular formula C12H24N4O4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-amino-N-[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-methylbutanamide
• PubChem CID: 174671136
• Molecular Formula: C12H24N4O4S
• Molecular Weight: 320.42 g/mol
• Exact Mass: 320.15
• IUPAC Name: 2-amino-N-[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-methylbutanamide
• SMILES: CC(C)C(N)C(=O)NC(CS)C(=O)NC(C(N)=O)C(C)O
• InChI: InChI=1S/C12H24N4O4S/c1-5(2)8(13)12(20)15-7(4-21)11(19)16-9(6(3)17)10(14)18/h5-9,17,21H,4,13H2,1-3H3,(H2,14,18)(H,15,20)(H,16,19)
• InChIKey: ZDZBYLUUOVGVLX-UHFFFAOYSA-N
• XLogP: -2.26
• TPSA: 147.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	320.42
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-methylbutanamide?

The IUPAC name of 2-amino-N-[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-methylbutanamide (CID 174671136) is 2-amino-N-[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-methylbutanamide.

What is the SMILES notation for 2-amino-N-[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-methylbutanamide?

The canonical SMILES for 2-amino-N-[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-methylbutanamide is CC(C)C(N)C(=O)NC(CS)C(=O)NC(C(N)=O)C(C)O.

What is the InChIKey of 2-amino-N-[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-methylbutanamide?

The InChIKey is ZDZBYLUUOVGVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O4S/c1-5(2)8(13)12(20)15-7(4-21)11(19)16-9(6(3)17)10(14)18/h5-9,17,21H,4,13H2,1-3H3,(H2,14,18)(H,15,20)(H,16,19).

What are the key properties of 2-amino-N-[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-methylbutanamide?

2-amino-N-[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-methylbutanamide has a molecular weight of 320.42 g/mol, XLogP of -2.26, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 174671136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).