1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

C17H28N4O7S — CID 18262141

About 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18262141) has the molecular formula C17H28N4O7S and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18262141
• Molecular Formula: C17H28N4O7S
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.17
• IUPAC Name: 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C(NC(=O)C(N)CS)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C17H28N4O7S/c1-8(2)13(20-14(24)9(18)7-29)15(25)19-10(6-12(22)23)16(26)21-5-3-4-11(21)17(27)28/h8-11,13,29H,3-7,18H2,1-2H3,(H,19,25)(H,20,24)(H,22,23)(H,27,28)
• InChIKey: UCMMRZUHRFNTKK-UHFFFAOYSA-N
• XLogP: -1.58
• TPSA: 179.13 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	432.50
LogP ≤ 5	-1.58
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 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid (CID 18262141) is 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid is CC(C)C(NC(=O)C(N)CS)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UCMMRZUHRFNTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O7S/c1-8(2)13(20-14(24)9(18)7-29)15(25)19-10(6-12(22)23)16(26)21-5-3-4-11(21)17(27)28/h8-11,13,29H,3-7,18H2,1-2H3,(H,19,25)(H,20,24)(H,22,23)(H,27,28).

What are the key properties of 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 432.50 g/mol, XLogP of -1.58, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18262141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).