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

C21H31N5O8 — CID 18253913

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

3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18253913) has the molecular formula C21H31N5O8 and a molecular weight of 481.51 g/mol. Its IUPAC name is 3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18253913
• Molecular Formula: C21H31N5O8
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.22
• IUPAC Name: 3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C21H31N5O8/c22-8-2-1-3-15(20(33)24-11-18(30)31)25-21(34)16(9-12-4-6-13(27)7-5-12)26-19(32)14(23)10-17(28)29/h4-7,14-16,27H,1-3,8-11,22-23H2,(H,24,33)(H,25,34)(H,26,32)(H,28,29)(H,30,31)
• InChIKey: DNANCEYXIXFYDQ-UHFFFAOYSA-N
• XLogP: -1.96
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	-1.96
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-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18253913) is 3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)O.

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

The InChIKey is DNANCEYXIXFYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O8/c22-8-2-1-3-15(20(33)24-11-18(30)31)25-21(34)16(9-12-4-6-13(27)7-5-12)26-19(32)14(23)10-17(28)29/h4-7,14-16,27H,1-3,8-11,22-23H2,(H,24,33)(H,25,34)(H,26,32)(H,28,29)(H,30,31).

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

3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 481.51 g/mol, XLogP of -1.96, 15 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-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18253913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).