4-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid

C17H29N5O8S — CID 18501846

About 4-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid

4-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid (PubChem CID 18501846) has the molecular formula C17H29N5O8S and a molecular weight of 463.51 g/mol. Its IUPAC name is 4-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid
• PubChem CID: 18501846
• Molecular Formula: C17H29N5O8S
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.17
• IUPAC Name: 4-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C17H29N5O8S/c1-3-7(2)13(19)16(28)21-9(5-12(24)25)15(27)20-8(4-11(18)23)14(26)22-10(6-31)17(29)30/h7-10,13,31H,3-6,19H2,1-2H3,(H2,18,23)(H,20,27)(H,21,28)(H,22,26)(H,24,25)(H,29,30)
• InChIKey: PFRWMUZQLMEWQQ-UHFFFAOYSA-N
• XLogP: -2.82
• TPSA: 231.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	-2.82
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 4-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid (CID 18501846) is 4-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid is CCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 4-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid?

The InChIKey is PFRWMUZQLMEWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O8S/c1-3-7(2)13(19)16(28)21-9(5-12(24)25)15(27)20-8(4-11(18)23)14(26)22-10(6-31)17(29)30/h7-10,13,31H,3-6,19H2,1-2H3,(H2,18,23)(H,20,27)(H,21,28)(H,22,26)(H,24,25)(H,29,30).

What are the key properties of 4-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid?

4-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid has a molecular weight of 463.51 g/mol, XLogP of -2.82, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18501846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).