3-[(4-fluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid

C12H15FN2O4 — CID 106109659

IUPAC3-[(4-fluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)NCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H15FN2O4/c1-19-10(11(16)17)7-15-12(18)14-6-8-2-4-9(13)5-3-8/h2-5,10H,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyIMQCCTJLWGAMHX-UHFFFAOYSA-N
MW270.26 g/mol
LogP0.72
Rot. Bonds6

About 3-[(4-fluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid

3-[(4-fluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid (PubChem CID 106109659) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid
PubChem CID106109659
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name3-[(4-fluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)NCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H15FN2O4/c1-19-10(11(16)17)7-15-12(18)14-6-8-2-4-9(13)5-3-8/h2-5,10H,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyIMQCCTJLWGAMHX-UHFFFAOYSA-N
XLogP0.72
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid
CID 106109931
3-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxypropanoic acid
CID 106107057
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 110893336
1-[(2R)-2-(2-chlorophenyl)-2-methoxyethyl]-3-[(4-fluorophenyl)methyl]urea
CID 99876265
1-[(4-fluorophenyl)methyl]-3-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]urea
CID 71810440
3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid
CID 114144734
1-[(2R)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3-[(4-fluorophenyl)methyl]urea
CID 100730566
3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid
CID 106110225
3-[3-(4-fluorophenoxy)propanoylamino]-2-methoxypropanoic acid
CID 106107648
(2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107838142
3-[(2,4-difluorobenzoyl)amino]-2-methoxypropanoic acid
CID 106107462
3-[2-(2-fluorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid
CID 106109609

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(4-fluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid (CID 106109659) is 3-[(4-fluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid is COC(CNC(=O)NCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 3-[(4-fluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid?
The InChIKey is IMQCCTJLWGAMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-19-10(11(16)17)7-15-12(18)14-6-8-2-4-9(13)5-3-8/h2-5,10H,6-7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(4-fluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid?
3-[(4-fluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid has a molecular weight of 270.26 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 106109659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).