(2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid

C20H20N4O3 — CID 97324634

IUPAC(2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
SMILESCc1ccc(C[C@H](CNC(=O)c2ccc(-n3cncn3)cc2)C(=O)O)cc1
InChIInChI=1S/C20H20N4O3/c1-14-2-4-15(5-3-14)10-17(20(26)27)11-22-19(25)16-6-8-18(9-7-16)24-13-21-12-23-24/h2-9,12-13,17H,10-11H2,1H3,(H,22,25)(H,26,27)/t17-/m1/s1
InChIKeyVSEPVZYLUCTTFB-QGZVFWFLSA-N
MW364.41 g/mol
LogP2.25
Rot. Bonds7

About (2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid

(2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid (PubChem CID 97324634) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is (2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
PubChem CID97324634
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name(2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
SMILESCc1ccc(C[C@H](CNC(=O)c2ccc(-n3cncn3)cc2)C(=O)O)cc1
InChIInChI=1S/C20H20N4O3/c1-14-2-4-15(5-3-14)10-17(20(26)27)11-22-19(25)16-6-8-18(9-7-16)24-13-21-12-23-24/h2-9,12-13,17H,10-11H2,1H3,(H,22,25)(H,26,27)/t17-/m1/s1
InChIKeyVSEPVZYLUCTTFB-QGZVFWFLSA-N
XLogP2.25
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid with MolForge

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Related Compounds

N-(2-hydroxy-3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 111102425
2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513030
4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid
CID 119252775
N-[2-(diethylamino)-2-phenylethyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 18167141
2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 119237737
2-[(3-methylbut-2-enoylamino)methyl]-3-(4-methylphenyl)propanoic acid
CID 75495627
N-[(3-methylthiophen-2-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 32987584
2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94448741
2,4-dimethyl-N'-[4-(1,2,4-triazol-1-yl)benzoyl]benzohydrazide
CID 24513990
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 39651009

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid (CID 97324634) is (2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid is Cc1ccc(C[C@H](CNC(=O)c2ccc(-n3cncn3)cc2)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid?
The InChIKey is VSEPVZYLUCTTFB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14-2-4-15(5-3-14)10-17(20(26)27)11-22-19(25)16-6-8-18(9-7-16)24-13-21-12-23-24/h2-9,12-13,17H,10-11H2,1H3,(H,22,25)(H,26,27)/t17-/m1/s1.
What are the key properties of (2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid?
(2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid has a molecular weight of 364.41 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 97324634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).