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

C17H31N5O8 — CID 18246742

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

3-amino-4-[[1-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18246742) has the molecular formula C17H31N5O8 and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-amino-4-[[1-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18246742
• Molecular Formula: C17H31N5O8
• Molecular Weight: 433.46 g/mol
• Exact Mass: 433.22
• IUPAC Name: 3-amino-4-[[1-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C17H31N5O8/c1-8(20-15(27)10(19)7-12(24)25)14(26)21-11(5-3-4-6-18)16(28)22-13(9(2)23)17(29)30/h8-11,13,23H,3-7,18-19H2,1-2H3,(H,20,27)(H,21,26)(H,22,28)(H,24,25)(H,29,30)
• InChIKey: CYTXMZDMOHFIMD-UHFFFAOYSA-N
• XLogP: -3.14
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.46
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-amino-4-[[1-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18246742) is 3-amino-4-[[1-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is CYTXMZDMOHFIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O8/c1-8(20-15(27)10(19)7-12(24)25)14(26)21-11(5-3-4-6-18)16(28)22-13(9(2)23)17(29)30/h8-11,13,23H,3-7,18-19H2,1-2H3,(H,20,27)(H,21,26)(H,22,28)(H,24,25)(H,29,30).

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

3-amino-4-[[1-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 433.46 g/mol, XLogP of -3.14, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18246742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).