(2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid

C46H54N8O9 — CID 162193345

IUPAC(2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid
SMILESCOC[C@](C)(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cn[nH]n1)C(=O)O.COC[C@](C)(C[C@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)O.O=C(O)c1cn[nH]n1
InChIInChI=1S/C23H26N4O4.C20H25NO3.C3H3N3O2/c1-23(15-31-2,22(29)30)13-19(25-21(28)20-14-24-27-26-20)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17;1-20(14-24-2,19(22)23)13-18(21)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16;7-3(8)2-1-4-6-5-2/h3-11,14,19H,12-13,15H2,1-2H3,(H,25,28)(H,29,30)(H,24,26,27);3-11,18H,12-14,21H2,1-2H3,(H,22,23);1H,(H,7,8)(H,4,5,6)/t19-,23+;18-,20+;/m11./s1
InChIKeyZQPOQJRTUPOMSF-ZRGJDHPHSA-N
MW862.99 g/mol
LogP5.79
Rot. Bonds19

About (2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid

(2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid (PubChem CID 162193345) has the molecular formula C46H54N8O9 and a molecular weight of 862.99 g/mol. Its IUPAC name is (2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid
PubChem CID162193345
Molecular FormulaC46H54N8O9
Molecular Weight862.99 g/mol
Exact Mass862.40
IUPAC Name(2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid
SMILESCOC[C@](C)(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cn[nH]n1)C(=O)O.COC[C@](C)(C[C@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)O.O=C(O)c1cn[nH]n1
InChIInChI=1S/C23H26N4O4.C20H25NO3.C3H3N3O2/c1-23(15-31-2,22(29)30)13-19(25-21(28)20-14-24-27-26-20)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17;1-20(14-24-2,19(22)23)13-18(21)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16;7-3(8)2-1-4-6-5-2/h3-11,14,19H,12-13,15H2,1-2H3,(H,25,28)(H,29,30)(H,24,26,27);3-11,18H,12-14,21H2,1-2H3,(H,22,23);1H,(H,7,8)(H,4,5,6)/t19-,23+;18-,20+;/m11./s1
InChIKeyZQPOQJRTUPOMSF-ZRGJDHPHSA-N
XLogP5.79
TPSA268.62 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500862.99
LogP ≤ 55.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 134262807
2-(hydroxymethyl)-2-methyl-5-[4-(2-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123412093
(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 134185587
ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118261056
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 73052912
ethyl (2R,4R)-2-(methanesulfonamido)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118261060
4-amino-2-(ethoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 123675450
(2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 137443966
ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid
CID 175726629
ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate
CID 163563514
CID 159371507
CID 159371507
methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 129147743

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid?
The IUPAC name of (2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid (CID 162193345) is (2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid?
The canonical SMILES for (2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid is COC[C@](C)(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cn[nH]n1)C(=O)O.COC[C@](C)(C[C@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)O.O=C(O)c1cn[nH]n1.
What is the InChIKey of (2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid?
The InChIKey is ZQPOQJRTUPOMSF-ZRGJDHPHSA-N. The full InChI is InChI=1S/C23H26N4O4.C20H25NO3.C3H3N3O2/c1-23(15-31-2,22(29)30)13-19(25-21(28)20-14-24-27-26-20)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17;1-20(14-24-2,19(22)23)13-18(21)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16;7-3(8)2-1-4-6-5-2/h3-11,14,19H,12-13,15H2,1-2H3,(H,25,28)(H,29,30)(H,24,26,27);3-11,18H,12-14,21H2,1-2H3,(H,22,23);1H,(H,7,8)(H,4,5,6)/t19-,23+;18-,20+;/m11./s1.
What are the key properties of (2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid?
(2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid has a molecular weight of 862.99 g/mol, XLogP of 5.79, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid is sourced from PubChem (CID 162193345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).