3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C22H32N4O7S — CID 18251894

About 3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18251894) has the molecular formula C22H32N4O7S and a molecular weight of 496.59 g/mol. Its IUPAC name is 3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18251894
• Molecular Formula: C22H32N4O7S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.20
• IUPAC Name: 3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C22H32N4O7S/c1-12(2)8-15(20(30)26-17(11-34)22(32)33)25-21(31)16(9-13-6-4-3-5-7-13)24-19(29)14(23)10-18(27)28/h3-7,12,14-17,34H,8-11,23H2,1-2H3,(H,24,29)(H,25,31)(H,26,30)(H,27,28)(H,32,33)
• InChIKey: WVLVNHNANODMPD-UHFFFAOYSA-N
• XLogP: -0.45
• TPSA: 187.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	-0.45
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 3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 18251894) is 3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is WVLVNHNANODMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O7S/c1-12(2)8-15(20(30)26-17(11-34)22(32)33)25-21(31)16(9-13-6-4-3-5-7-13)24-19(29)14(23)10-18(27)28/h3-7,12,14-17,34H,8-11,23H2,1-2H3,(H,24,29)(H,25,31)(H,26,30)(H,27,28)(H,32,33).

What are the key properties of 3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 496.59 g/mol, XLogP of -0.45, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18251894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).