3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid

C14H23N5O8S — CID 18487190

About 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid

3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid (PubChem CID 18487190) has the molecular formula C14H23N5O8S and a molecular weight of 421.43 g/mol. Its IUPAC name is 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
• PubChem CID: 18487190
• Molecular Formula: C14H23N5O8S
• Molecular Weight: 421.43 g/mol
• Exact Mass: 421.13
• IUPAC Name: 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
• SMILES: NCC(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C14H23N5O8S/c15-4-10(21)17-6(1-2-9(16)20)12(24)18-7(3-11(22)23)13(25)19-8(5-28)14(26)27/h6-8,28H,1-5,15H2,(H2,16,20)(H,17,21)(H,18,24)(H,19,25)(H,22,23)(H,26,27)
• InChIKey: FSNDCNYNAYXUHF-UHFFFAOYSA-N
• XLogP: -3.85
• TPSA: 231.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.43
LogP ≤ 5	-3.85
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 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid (CID 18487190) is 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid is NCC(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?

The InChIKey is FSNDCNYNAYXUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O8S/c15-4-10(21)17-6(1-2-9(16)20)12(24)18-7(3-11(22)23)13(25)19-8(5-28)14(26)27/h6-8,28H,1-5,15H2,(H2,16,20)(H,17,21)(H,18,24)(H,19,25)(H,22,23)(H,26,27).

What are the key properties of 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?

3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid has a molecular weight of 421.43 g/mol, XLogP of -3.85, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18487190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).