(2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid

C21H22N4O4 — CID 135973209

About (2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid

(2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid (PubChem CID 135973209) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

• Compound Name: (2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid
• PubChem CID: 135973209
• Molecular Formula: C21H22N4O4
• Molecular Weight: 394.43 g/mol
• Exact Mass: 394.16
• IUPAC Name: (2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid
• SMILES: C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1n[nH]c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C21H22N4O4/c1-13(20(27)28)11-17(22-19(26)18-23-21(29)25-24-18)12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,22,26)(H,27,28)(H2,23,24,25,29)/t13-,17+/m1/s1
• InChIKey: NWWXJOCAJCRUGC-DYVFJYSZSA-N
• XLogP: 2.22
• TPSA: 127.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.43
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid?

The IUPAC name of (2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid (CID 135973209) is (2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid.

What is the SMILES notation for (2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid?

The canonical SMILES for (2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid is C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1n[nH]c(=O)[nH]1)C(=O)O.

What is the InChIKey of (2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid?

The InChIKey is NWWXJOCAJCRUGC-DYVFJYSZSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13(20(27)28)11-17(22-19(26)18-23-21(29)25-24-18)12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,22,26)(H,27,28)(H2,23,24,25,29)/t13-,17+/m1/s1.

What are the key properties of (2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid?

(2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 394.43 g/mol, XLogP of 2.22, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 135973209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).