3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid

C22H32N4O8S — CID 18502280

About 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid

3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 18502280) has the molecular formula C22H32N4O8S and a molecular weight of 512.59 g/mol. Its IUPAC name is 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 18502280
• Molecular Formula: C22H32N4O8S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.19
• IUPAC Name: 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C22H32N4O8S/c1-3-11(2)18(23)21(32)26-16(10-35)20(31)24-14(9-17(28)29)19(30)25-15(22(33)34)8-12-4-6-13(27)7-5-12/h4-7,11,14-16,18,27,35H,3,8-10,23H2,1-2H3,(H,24,31)(H,25,30)(H,26,32)(H,28,29)(H,33,34)
• InChIKey: KDBWUCZFRMXVEU-UHFFFAOYSA-N
• XLogP: -0.75
• TPSA: 208.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	8
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 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid (CID 18502280) is 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid is CCC(C)C(N)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The InChIKey is KDBWUCZFRMXVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O8S/c1-3-11(2)18(23)21(32)26-16(10-35)20(31)24-14(9-17(28)29)19(30)25-15(22(33)34)8-12-4-6-13(27)7-5-12/h4-7,11,14-16,18,27,35H,3,8-10,23H2,1-2H3,(H,24,31)(H,25,30)(H,26,32)(H,28,29)(H,33,34).

What are the key properties of 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 512.59 g/mol, XLogP of -0.75, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18502280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).