3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

C17H31N5O8S — CID 18250990

About 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18250990) has the molecular formula C17H31N5O8S and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18250990
• Molecular Formula: C17H31N5O8S
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.19
• IUPAC Name: 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C17H31N5O8S/c1-8(23)13(17(29)30)22-16(28)11(7-31)21-15(27)10(4-2-3-5-18)20-14(26)9(19)6-12(24)25/h8-11,13,23,31H,2-7,18-19H2,1H3,(H,20,26)(H,21,27)(H,22,28)(H,24,25)(H,29,30)
• InChIKey: MNXQLVMMFGLASB-UHFFFAOYSA-N
• XLogP: -3.23
• TPSA: 234.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (CID 18250990) is 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(N)CC(=O)O)C(=O)O.

What is the InChIKey of 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is MNXQLVMMFGLASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O8S/c1-8(23)13(17(29)30)22-16(28)11(7-31)21-15(27)10(4-2-3-5-18)20-14(26)9(19)6-12(24)25/h8-11,13,23,31H,2-7,18-19H2,1H3,(H,20,26)(H,21,27)(H,22,28)(H,24,25)(H,29,30).

What are the key properties of 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 465.53 g/mol, XLogP of -3.23, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18250990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).