2-(3,5-difluorophenyl)-2-[phenylmethoxycarbonyl(propyl)amino]acetic acid

C19H19F2NO4 — CID 106528985

IUPAC2-(3,5-difluorophenyl)-2-[phenylmethoxycarbonyl(propyl)amino]acetic acid
SMILESCCCN(C(=O)OCc1ccccc1)C(C(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C19H19F2NO4/c1-2-8-22(19(25)26-12-13-6-4-3-5-7-13)17(18(23)24)14-9-15(20)11-16(21)10-14/h3-7,9-11,17H,2,8,12H2,1H3,(H,23,24)
InChIKeyWVAYJFFMGMIEDG-UHFFFAOYSA-N
MW363.36 g/mol
LogP4.14
Rot. Bonds7

About 2-(3,5-difluorophenyl)-2-[phenylmethoxycarbonyl(propyl)amino]acetic acid

2-(3,5-difluorophenyl)-2-[phenylmethoxycarbonyl(propyl)amino]acetic acid (PubChem CID 106528985) has the molecular formula C19H19F2NO4 and a molecular weight of 363.36 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-2-[phenylmethoxycarbonyl(propyl)amino]acetic acid.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-2-[phenylmethoxycarbonyl(propyl)amino]acetic acid
PubChem CID106528985
Molecular FormulaC19H19F2NO4
Molecular Weight363.36 g/mol
Exact Mass363.13
IUPAC Name2-(3,5-difluorophenyl)-2-[phenylmethoxycarbonyl(propyl)amino]acetic acid
SMILESCCCN(C(=O)OCc1ccccc1)C(C(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C19H19F2NO4/c1-2-8-22(19(25)26-12-13-6-4-3-5-7-13)17(18(23)24)14-9-15(20)11-16(21)10-14/h3-7,9-11,17H,2,8,12H2,1H3,(H,23,24)
InChIKeyWVAYJFFMGMIEDG-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3-methylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103714181
benzyl N-ethyl-N-propylcarbamate
CID 126656974
2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103740479
2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223
2-[ethyl(phenylmethoxycarbonyl)amino]-2-(6-methoxy-3-pyridinyl)acetic acid
CID 104985036
benzyl N-(2-phenylethyl)-N-propylcarbamate
CID 141214561
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
benzyl N-[3-(3-fluoro-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855464
2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664114
benzyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-N-pentylcarbamate
CID 54265370
benzyl acetate
CID 8785

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-2-[phenylmethoxycarbonyl(propyl)amino]acetic acid?
The IUPAC name of 2-(3,5-difluorophenyl)-2-[phenylmethoxycarbonyl(propyl)amino]acetic acid (CID 106528985) is 2-(3,5-difluorophenyl)-2-[phenylmethoxycarbonyl(propyl)amino]acetic acid.
What is the SMILES notation for 2-(3,5-difluorophenyl)-2-[phenylmethoxycarbonyl(propyl)amino]acetic acid?
The canonical SMILES for 2-(3,5-difluorophenyl)-2-[phenylmethoxycarbonyl(propyl)amino]acetic acid is CCCN(C(=O)OCc1ccccc1)C(C(=O)O)c1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-2-[phenylmethoxycarbonyl(propyl)amino]acetic acid?
The InChIKey is WVAYJFFMGMIEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO4/c1-2-8-22(19(25)26-12-13-6-4-3-5-7-13)17(18(23)24)14-9-15(20)11-16(21)10-14/h3-7,9-11,17H,2,8,12H2,1H3,(H,23,24).
What are the key properties of 2-(3,5-difluorophenyl)-2-[phenylmethoxycarbonyl(propyl)amino]acetic acid?
2-(3,5-difluorophenyl)-2-[phenylmethoxycarbonyl(propyl)amino]acetic acid has a molecular weight of 363.36 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-2-[phenylmethoxycarbonyl(propyl)amino]acetic acid is sourced from PubChem (CID 106528985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).