2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

C16H26N4O9S — CID 18255762

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (PubChem CID 18255762) has the molecular formula C16H26N4O9S and a molecular weight of 450.47 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18255762
• Molecular Formula: C16H26N4O9S
• Molecular Weight: 450.47 g/mol
• Exact Mass: 450.14
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C16H26N4O9S/c1-6(2)12(16(28)29)20-15(27)9(4-11(23)24)19-14(26)8(3-10(21)22)18-13(25)7(17)5-30/h6-9,12,30H,3-5,17H2,1-2H3,(H,18,25)(H,19,26)(H,20,27)(H,21,22)(H,23,24)(H,28,29)
• InChIKey: NPIRVSJHDRMSBW-UHFFFAOYSA-N
• XLogP: -2.61
• TPSA: 225.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.47
LogP ≤ 5	-2.61
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-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (CID 18255762) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(N)CS)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?

The InChIKey is NPIRVSJHDRMSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O9S/c1-6(2)12(16(28)29)20-15(27)9(4-11(23)24)19-14(26)8(3-10(21)22)18-13(25)7(17)5-30/h6-9,12,30H,3-5,17H2,1-2H3,(H,18,25)(H,19,26)(H,20,27)(H,21,22)(H,23,24)(H,28,29).

What are the key properties of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 450.47 g/mol, XLogP of -2.61, 13 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-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18255762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).