(2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C22H24N6O3 — CID 118138734

About (2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138734) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
• PubChem CID: 118138734
• Molecular Formula: C22H24N6O3
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.19
• IUPAC Name: (2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
• SMILES: Cc1cn(-c2ccccc2C/N=C(\N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)cn1
• InChI: InChI=1S/C22H24N6O3/c1-14-12-28(13-26-14)19-5-3-2-4-17(19)11-25-22(24)27-20(29)16-8-6-15(7-9-16)10-18(23)21(30)31/h2-9,12-13,18H,10-11,23H2,1H3,(H,30,31)(H3,24,25,27,29)/t18-/m0/s1
• InChIKey: KFBMTEGFFFSWBS-SFHVURJKSA-N
• XLogP: 1.38
• TPSA: 148.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 (2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138734) is (2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is Cc1cn(-c2ccccc2C/N=C(\N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)cn1.

What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The InChIKey is KFBMTEGFFFSWBS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-14-12-28(13-26-14)19-5-3-2-4-17(19)11-25-22(24)27-20(29)16-8-6-15(7-9-16)10-18(23)21(30)31/h2-9,12-13,18H,10-11,23H2,1H3,(H,30,31)(H3,24,25,27,29)/t18-/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

(2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 420.47 g/mol, XLogP of 1.38, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).