2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

C15H26N4O8S — CID 18262367

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (PubChem CID 18262367) has the molecular formula C15H26N4O8S and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
• PubChem CID: 18262367
• Molecular Formula: C15H26N4O8S
• Molecular Weight: 422.46 g/mol
• Exact Mass: 422.15
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
• SMILES: CC(C)C(NC(=O)C(N)CS)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C15H26N4O8S/c1-6(2)11(19-12(23)7(16)5-28)14(25)18-9(4-20)13(24)17-8(15(26)27)3-10(21)22/h6-9,11,20,28H,3-5,16H2,1-2H3,(H,17,24)(H,18,25)(H,19,23)(H,21,22)(H,26,27)
• InChIKey: ZIKKKLHPYGGQNS-UHFFFAOYSA-N
• XLogP: -3.09
• TPSA: 208.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.46
LogP ≤ 5	-3.09
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 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (CID 18262367) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is CC(C)C(NC(=O)C(N)CS)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?

The InChIKey is ZIKKKLHPYGGQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O8S/c1-6(2)11(19-12(23)7(16)5-28)14(25)18-9(4-20)13(24)17-8(15(26)27)3-10(21)22/h6-9,11,20,28H,3-5,16H2,1-2H3,(H,17,24)(H,18,25)(H,19,23)(H,21,22)(H,26,27).

What are the key properties of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid has a molecular weight of 422.46 g/mol, XLogP of -3.09, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18262367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).