(2S)-3-[3-(3-chloro-4-ethoxyanilino)-4-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-methylpropanoic acid

C22H25ClN4O4 — CID 118945048

IUPAC(2S)-3-[3-(3-chloro-4-ethoxyanilino)-4-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-methylpropanoic acid
SMILESCCOc1ccc(Nc2nn(C[C@H](C)C(=O)O)c(=O)n2Cc2ccc(C)cc2)cc1Cl
InChIInChI=1S/C22H25ClN4O4/c1-4-31-19-10-9-17(11-18(19)23)24-21-25-27(12-15(3)20(28)29)22(30)26(21)13-16-7-5-14(2)6-8-16/h5-11,15H,4,12-13H2,1-3H3,(H,24,25)(H,28,29)/t15-/m0/s1
InChIKeyODTXHWNGLFEALV-HNNXBMFYSA-N
MW444.92 g/mol
LogP3.92
Rot. Bonds9

About (2S)-3-[3-(3-chloro-4-ethoxyanilino)-4-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-methylpropanoic acid

(2S)-3-[3-(3-chloro-4-ethoxyanilino)-4-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-methylpropanoic acid (PubChem CID 118945048) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is (2S)-3-[3-(3-chloro-4-ethoxyanilino)-4-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-(3-chloro-4-ethoxyanilino)-4-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-methylpropanoic acid
PubChem CID118945048
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name(2S)-3-[3-(3-chloro-4-ethoxyanilino)-4-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-methylpropanoic acid
SMILESCCOc1ccc(Nc2nn(C[C@H](C)C(=O)O)c(=O)n2Cc2ccc(C)cc2)cc1Cl
InChIInChI=1S/C22H25ClN4O4/c1-4-31-19-10-9-17(11-18(19)23)24-21-25-27(12-15(3)20(28)29)22(30)26(21)13-16-7-5-14(2)6-8-16/h5-11,15H,4,12-13H2,1-3H3,(H,24,25)(H,28,29)/t15-/m0/s1
InChIKeyODTXHWNGLFEALV-HNNXBMFYSA-N
XLogP3.92
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 58578794
2-[4-[4-[(2S)-butan-2-yl]oxy-3-chloroanilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid
CID 118945388
5-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid
CID 130278616
ethyl 2-[2-chloro-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]phenoxy]acetate
CID 58578645
(2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 118945257
3-[[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]oxetane-3-carboxylic acid
CID 118945430
(2S)-3-[3-[(4-fluorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 130278458
(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 130278497
(2S)-5-[4-(3-fluoro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methyl-4-oxopentanoic acid
CID 58578450
(2S)-3-[4-[3,4-bis[[(2R)-1,1,1-trifluoropropan-2-yl]oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295546
3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 58578545
methyl (2R)-3-[4-(3-chloro-4-ethoxyanilino)-3-(cyclohexylmethyl)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 118944999

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(3-chloro-4-ethoxyanilino)-4-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[3-(3-chloro-4-ethoxyanilino)-4-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-methylpropanoic acid (CID 118945048) is (2S)-3-[3-(3-chloro-4-ethoxyanilino)-4-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[3-(3-chloro-4-ethoxyanilino)-4-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[3-(3-chloro-4-ethoxyanilino)-4-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-methylpropanoic acid is CCOc1ccc(Nc2nn(C[C@H](C)C(=O)O)c(=O)n2Cc2ccc(C)cc2)cc1Cl.
What is the InChIKey of (2S)-3-[3-(3-chloro-4-ethoxyanilino)-4-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-methylpropanoic acid?
The InChIKey is ODTXHWNGLFEALV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-4-31-19-10-9-17(11-18(19)23)24-21-25-27(12-15(3)20(28)29)22(30)26(21)13-16-7-5-14(2)6-8-16/h5-11,15H,4,12-13H2,1-3H3,(H,24,25)(H,28,29)/t15-/m0/s1.
What are the key properties of (2S)-3-[3-(3-chloro-4-ethoxyanilino)-4-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-methylpropanoic acid?
(2S)-3-[3-(3-chloro-4-ethoxyanilino)-4-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-methylpropanoic acid has a molecular weight of 444.92 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(3-chloro-4-ethoxyanilino)-4-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118945048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).