3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid

C19H19F2NO4 — CID 156691133

IUPAC3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESCN(C(=O)OCc1ccccc1)C(Cc1ccc(C(F)F)cc1)C(=O)O
InChIInChI=1S/C19H19F2NO4/c1-22(19(25)26-12-14-5-3-2-4-6-14)16(18(23)24)11-13-7-9-15(10-8-13)17(20)21/h2-10,16-17H,11-12H2,1H3,(H,23,24)
InChIKeyAINWATCQLFXJGV-UHFFFAOYSA-N
MW363.36 g/mol
LogP3.89
Rot. Bonds7

About 3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid

3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid (PubChem CID 156691133) has the molecular formula C19H19F2NO4 and a molecular weight of 363.36 g/mol. Its IUPAC name is 3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
PubChem CID156691133
Molecular FormulaC19H19F2NO4
Molecular Weight363.36 g/mol
Exact Mass363.13
IUPAC Name3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESCN(C(=O)OCc1ccccc1)C(Cc1ccc(C(F)F)cc1)C(=O)O
InChIInChI=1S/C19H19F2NO4/c1-22(19(25)26-12-14-5-3-2-4-6-14)16(18(23)24)11-13-7-9-15(10-8-13)17(20)21/h2-10,16-17H,11-12H2,1H3,(H,23,24)
InChIKeyAINWATCQLFXJGV-UHFFFAOYSA-N
XLogP3.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic 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

3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid
CID 156690970
N-ethyl-N-propan-2-ylpropan-2-amine;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 70444434
methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 70072973
2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
CID 22065908
2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70070432
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid
CID 11088297
4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 116504420
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The IUPAC name of 3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid (CID 156691133) is 3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for 3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid is CN(C(=O)OCc1ccccc1)C(Cc1ccc(C(F)F)cc1)C(=O)O.
What is the InChIKey of 3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The InChIKey is AINWATCQLFXJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO4/c1-22(19(25)26-12-14-5-3-2-4-6-14)16(18(23)24)11-13-7-9-15(10-8-13)17(20)21/h2-10,16-17H,11-12H2,1H3,(H,23,24).
What are the key properties of 3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid has a molecular weight of 363.36 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 156691133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).