(3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

C19H26N4O8 — CID 10478278

About (3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

(3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (PubChem CID 10478278) has the molecular formula C19H26N4O8 and a molecular weight of 438.44 g/mol. Its IUPAC name is (3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
• PubChem CID: 10478278
• Molecular Formula: C19H26N4O8
• Molecular Weight: 438.44 g/mol
• Exact Mass: 438.18
• IUPAC Name: (3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)c1ccc(OCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)cc1
• InChI: InChI=1S/C19H26N4O8/c20-17(21)11-4-6-12(7-5-11)31-8-2-1-3-15(25)22-13(9-16(26)27)18(28)23-14(10-24)19(29)30/h4-7,13-14,24H,1-3,8-10H2,(H3,20,21)(H,22,25)(H,23,28)(H,26,27)(H,29,30)/t13-,14-/m0/s1
• InChIKey: DBZWVAUGUMRCJB-KBPBESRZSA-N
• XLogP: -0.96
• TPSA: 212.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.44
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (CID 10478278) is (3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(OCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)cc1.

What is the InChIKey of (3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The InChIKey is DBZWVAUGUMRCJB-KBPBESRZSA-N. The full InChI is InChI=1S/C19H26N4O8/c20-17(21)11-4-6-12(7-5-11)31-8-2-1-3-15(25)22-13(9-16(26)27)18(28)23-14(10-24)19(29)30/h4-7,13-14,24H,1-3,8-10H2,(H3,20,21)(H,22,25)(H,23,28)(H,26,27)(H,29,30)/t13-,14-/m0/s1.

What are the key properties of (3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

(3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid has a molecular weight of 438.44 g/mol, XLogP of -0.96, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10478278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).