3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid

C14H19FN2O4 — CID 122086785

IUPAC3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1cccc(OCCF)c1)C(=O)O
InChIInChI=1S/C14H19FN2O4/c1-10(13(18)19)9-17(2)14(20)16-11-4-3-5-12(8-11)21-7-6-15/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyUJUYBLGFRUEFCR-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.22
Rot. Bonds7

About 3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122086785) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122086785
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1cccc(OCCF)c1)C(=O)O
InChIInChI=1S/C14H19FN2O4/c1-10(13(18)19)9-17(2)14(20)16-11-4-3-5-12(8-11)21-7-6-15/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyUJUYBLGFRUEFCR-UHFFFAOYSA-N
XLogP2.22
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[3-(2-fluoroethoxy)phenyl]propanamide
CID 119337996
N-[3-(2-fluoroethoxy)phenyl]carbamoyl chloride
CID 130015965
1-(3-amino-2-methylpropyl)-3-(3-methoxyphenyl)-1-methylurea
CID 54992248
3-[3-(2-aminoethoxy)phenyl]-1,1-dimethylurea
CID 79154063
3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122076811
2-amino-N-[3-(2-fluoroethoxy)phenyl]acetamide;hydrochloride
CID 119337987
3-(3-ethoxyphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431448
2-[3-[[ethyl(methyl)carbamoyl]amino]phenoxy]acetic acid
CID 61194487
2-[(3-butan-2-yloxyphenyl)carbamoyl-methylamino]acetic acid
CID 62329438
3-amino-N-[3-(3-methylbutoxy)phenyl]propanamide
CID 39353480
3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82859933
3-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077622

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122086785) is 3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)Nc1cccc(OCCF)c1)C(=O)O.
What is the InChIKey of 3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is UJUYBLGFRUEFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-10(13(18)19)9-17(2)14(20)16-11-4-3-5-12(8-11)21-7-6-15/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 298.31 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122086785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).