5-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid

C19H33N5O10 — CID 18304409

About 5-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid

5-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid (PubChem CID 18304409) has the molecular formula C19H33N5O10 and a molecular weight of 491.50 g/mol. Its IUPAC name is 5-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
• PubChem CID: 18304409
• Molecular Formula: C19H33N5O10
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.22
• IUPAC Name: 5-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C19H33N5O10/c20-8-2-1-3-10(21)16(30)22-11(4-6-14(26)27)17(31)23-12(5-7-15(28)29)18(32)24-13(9-25)19(33)34/h10-13,25H,1-9,20-21H2,(H,22,30)(H,23,31)(H,24,32)(H,26,27)(H,28,29)(H,33,34)
• InChIKey: ULNNSIIZAQFLQP-UHFFFAOYSA-N
• XLogP: -3.30
• TPSA: 271.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	-3.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

The IUPAC name of 5-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid (CID 18304409) is 5-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

The canonical SMILES for 5-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid is NCCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 5-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

The InChIKey is ULNNSIIZAQFLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O10/c20-8-2-1-3-10(21)16(30)22-11(4-6-14(26)27)17(31)23-12(5-7-15(28)29)18(32)24-13(9-25)19(33)34/h10-13,25H,1-9,20-21H2,(H,22,30)(H,23,31)(H,24,32)(H,26,27)(H,28,29)(H,33,34).

What are the key properties of 5-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

5-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid has a molecular weight of 491.50 g/mol, XLogP of -3.30, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18304409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).