(2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C20H24N4O3 — CID 118138500

About (2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138500) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
• PubChem CID: 118138500
• Molecular Formula: C20H24N4O3
• Molecular Weight: 368.44 g/mol
• Exact Mass: 368.18
• IUPAC Name: (2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
• SMILES: Cc1ccc(C)c(C/N=C(\N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c1
• InChI: InChI=1S/C20H24N4O3/c1-12-3-4-13(2)16(9-12)11-23-20(22)24-18(25)15-7-5-14(6-8-15)10-17(21)19(26)27/h3-9,17H,10-11,21H2,1-2H3,(H,26,27)(H3,22,23,24,25)/t17-/m0/s1
• InChIKey: ZOAVBSCPZFDKHY-KRWDZBQOSA-N
• XLogP: 1.50
• TPSA: 130.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.44
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138500) is (2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is Cc1ccc(C)c(C/N=C(\N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c1.

What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The InChIKey is ZOAVBSCPZFDKHY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-12-3-4-13(2)16(9-12)11-23-20(22)24-18(25)15-7-5-14(6-8-15)10-17(21)19(26)27/h3-9,17H,10-11,21H2,1-2H3,(H,26,27)(H3,22,23,24,25)/t17-/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

(2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 368.44 g/mol, XLogP of 1.50, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).