3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid

C12H14F2N2O4 — CID 106109931

IUPAC3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)NCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H14F2N2O4/c1-20-10(11(17)18)6-16-12(19)15-5-7-2-3-8(13)9(14)4-7/h2-4,10H,5-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyJUHPCFDKCKHIOS-UHFFFAOYSA-N
MW288.25 g/mol
LogP0.86
Rot. Bonds6

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

3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid (PubChem CID 106109931) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid
PubChem CID106109931
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)NCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H14F2N2O4/c1-20-10(11(17)18)6-16-12(19)15-5-7-2-3-8(13)9(14)4-7/h2-4,10H,5-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyJUHPCFDKCKHIOS-UHFFFAOYSA-N
XLogP0.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid (CID 106109931) is 3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid is COC(CNC(=O)NCc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid?
The InChIKey is JUHPCFDKCKHIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-20-10(11(17)18)6-16-12(19)15-5-7-2-3-8(13)9(14)4-7/h2-4,10H,5-6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid?
3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid has a molecular weight of 288.25 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 106109931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).