3-amino-4-[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C18H30N4O7S — CID 18252293

About 3-amino-4-[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

3-amino-4-[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 18252293) has the molecular formula C18H30N4O7S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-amino-4-[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• PubChem CID: 18252293
• Molecular Formula: C18H30N4O7S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.18
• IUPAC Name: 3-amino-4-[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• SMILES: CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C18H30N4O7S/c1-9(2)6-11(15(25)21-12(8-30)18(28)29)20-16(26)13-4-3-5-22(13)17(27)10(19)7-14(23)24/h9-13,30H,3-8,19H2,1-2H3,(H,20,26)(H,21,25)(H,23,24)(H,28,29)
• InChIKey: ZPSUATITRSWLEV-UHFFFAOYSA-N
• XLogP: -1.19
• TPSA: 179.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	-1.19
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 3-amino-4-[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 18252293) is 3-amino-4-[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 3-amino-4-[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The InChIKey is ZPSUATITRSWLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O7S/c1-9(2)6-11(15(25)21-12(8-30)18(28)29)20-16(26)13-4-3-5-22(13)17(27)10(19)7-14(23)24/h9-13,30H,3-8,19H2,1-2H3,(H,20,26)(H,21,25)(H,23,24)(H,28,29).

What are the key properties of 3-amino-4-[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

3-amino-4-[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 446.53 g/mol, XLogP of -1.19, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 18252293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).