(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid

C21H22N4O3 — CID 59608109

IUPAC(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ncn[nH]1)C(=O)O
InChIInChI=1S/C21H22N4O3/c1-14(21(27)28)11-18(24-20(26)19-22-13-23-25-19)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,13-14,18H,11-12H2,1H3,(H,24,26)(H,27,28)(H,22,23,25)/t14-,18+/m1/s1
InChIKeyRDCHDGSNBFQELR-KDOFPFPSSA-N
MW378.43 g/mol
LogP2.92
Rot. Bonds8

About (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid

(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid (PubChem CID 59608109) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid
PubChem CID59608109
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ncn[nH]1)C(=O)O
InChIInChI=1S/C21H22N4O3/c1-14(21(27)28)11-18(24-20(26)19-22-13-23-25-19)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,13-14,18H,11-12H2,1H3,(H,24,26)(H,27,28)(H,22,23,25)/t14-,18+/m1/s1
InChIKeyRDCHDGSNBFQELR-KDOFPFPSSA-N
XLogP2.92
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4S)-4-(1H-imidazole-2-carbonylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59608323
(2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid
CID 135973209
(2R)-2-methyl-5-(4-phenylphenyl)-4-(pyrimidine-5-carbonylamino)pentanoic acid
CID 126724309
3-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608270
5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]thiophene-2-carboxylic acid
CID 59608190
5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 122420570
4-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyridine-2-carboxylic acid
CID 59608318
(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(pyridazine-4-carbonylamino)pentanoic acid
CID 59608201
2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyridine-4-carboxylic acid
CID 59608101
(2R)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59318462
2-methyl-4-[(2-oxo-3H-1,3-thiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid
CID 67505890
(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoic acid
CID 59608320

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid?
The IUPAC name of (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid (CID 59608109) is (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid.
What is the SMILES notation for (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid?
The canonical SMILES for (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid is C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ncn[nH]1)C(=O)O.
What is the InChIKey of (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid?
The InChIKey is RDCHDGSNBFQELR-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14(21(27)28)11-18(24-20(26)19-22-13-23-25-19)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,13-14,18H,11-12H2,1H3,(H,24,26)(H,27,28)(H,22,23,25)/t14-,18+/m1/s1.
What are the key properties of (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid?
(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid is sourced from PubChem (CID 59608109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).