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

C18H18FNO4 — CID 22065911

IUPAC3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESCN(C(=O)OCc1ccccc1)C(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C18H18FNO4/c1-20(18(23)24-12-14-5-3-2-4-6-14)16(17(21)22)11-13-7-9-15(19)10-8-13/h2-10,16H,11-12H2,1H3,(H,21,22)
InChIKeyYIZBFJZXFPSCQO-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.09
Rot. Bonds6

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

3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid (PubChem CID 22065911) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
PubChem CID22065911
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESCN(C(=O)OCc1ccccc1)C(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C18H18FNO4/c1-20(18(23)24-12-14-5-3-2-4-6-14)16(17(21)22)11-13-7-9-15(19)10-8-13/h2-10,16H,11-12H2,1H3,(H,21,22)
InChIKeyYIZBFJZXFPSCQO-UHFFFAOYSA-N
XLogP3.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 156691133
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
4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 116504420
2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70070432
(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid
CID 176911651
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid
CID 11088297
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid (CID 22065911) is 3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid is CN(C(=O)OCc1ccccc1)C(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The InChIKey is YIZBFJZXFPSCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-20(18(23)24-12-14-5-3-2-4-6-14)16(17(21)22)11-13-7-9-15(19)10-8-13/h2-10,16H,11-12H2,1H3,(H,21,22).
What are the key properties of 3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid has a molecular weight of 331.34 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 22065911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).