(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

C18H23N5O8 — CID 70057701

About (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (PubChem CID 70057701) has the molecular formula C18H23N5O8 and a molecular weight of 437.41 g/mol. Its IUPAC name is (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
• PubChem CID: 70057701
• Molecular Formula: C18H23N5O8
• Molecular Weight: 437.41 g/mol
• Exact Mass: 437.15
• IUPAC Name: (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)c1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)cc1
• InChI: InChI=1S/C18H23N5O8/c19-15(20)9-1-3-10(4-2-9)16(28)21-6-5-13(25)22-11(7-14(26)27)17(29)23-12(8-24)18(30)31/h1-4,11-12,24H,5-8H2,(H3,19,20)(H,21,28)(H,22,25)(H,23,29)(H,26,27)(H,30,31)/t11-,12-/m0/s1
• InChIKey: XWJGUNJYDDLVNL-RYUDHWBXSA-N
• XLogP: -2.39
• TPSA: 232.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.41
LogP ≤ 5	-2.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (CID 70057701) is (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is XWJGUNJYDDLVNL-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H23N5O8/c19-15(20)9-1-3-10(4-2-9)16(28)21-6-5-13(25)22-11(7-14(26)27)17(29)23-12(8-24)18(30)31/h1-4,11-12,24H,5-8H2,(H3,19,20)(H,21,28)(H,22,25)(H,23,29)(H,26,27)(H,30,31)/t11-,12-/m0/s1.

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

(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid has a molecular weight of 437.41 g/mol, XLogP of -2.39, 12 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70057701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).