2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

C18H32N4O6S — CID 18748976

About 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18748976) has the molecular formula C18H32N4O6S and a molecular weight of 432.54 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18748976
• Molecular Formula: C18H32N4O6S
• Molecular Weight: 432.54 g/mol
• Exact Mass: 432.20
• IUPAC Name: 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)C(C)O)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C18H32N4O6S/c1-4-9(2)14(21-16(25)13(19)10(3)23)17(26)22-7-5-6-12(22)15(24)20-11(8-29)18(27)28/h9-14,23,29H,4-8,19H2,1-3H3,(H,20,24)(H,21,25)(H,27,28)
• InChIKey: XXYVXDMCFHCLMA-UHFFFAOYSA-N
• XLogP: -1.28
• TPSA: 162.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.54
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	6
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 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (CID 18748976) is 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is CCC(C)C(NC(=O)C(N)C(C)O)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is XXYVXDMCFHCLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O6S/c1-4-9(2)14(21-16(25)13(19)10(3)23)17(26)22-7-5-6-12(22)15(24)20-11(8-29)18(27)28/h9-14,23,29H,4-8,19H2,1-3H3,(H,20,24)(H,21,25)(H,27,28).

What are the key properties of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?

2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 432.54 g/mol, XLogP of -1.28, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18748976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).