3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid

C15H20F2N2O4 — CID 122008969

IUPAC3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOCC(NC(=O)N(C)CC(C)C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2O4/c1-9(14(20)21)7-19(2)15(22)18-13(8-23-3)10-4-5-11(16)12(17)6-10/h4-6,9,13H,7-8H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyOAEMTYQIWDODNK-UHFFFAOYSA-N
MW330.33 g/mol
LogP2.01
Rot. Bonds7

About 3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122008969) has the molecular formula C15H20F2N2O4 and a molecular weight of 330.33 g/mol. Its IUPAC name is 3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122008969
Molecular FormulaC15H20F2N2O4
Molecular Weight330.33 g/mol
Exact Mass330.14
IUPAC Name3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOCC(NC(=O)N(C)CC(C)C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2O4/c1-9(14(20)21)7-19(2)15(22)18-13(8-23-3)10-4-5-11(16)12(17)6-10/h4-6,9,13H,7-8H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyOAEMTYQIWDODNK-UHFFFAOYSA-N
XLogP2.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

(2R)-2-amino-N-[1-(3,4-difluorophenyl)-2-methoxyethyl]propanamide
CID 120874042
3-[1-(4-methoxyphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 66195659
3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122011279
3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005019
3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122000754
[1-(3,4-difluorophenyl)-2-methoxyethyl]hydrazine
CID 105197185
3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122004565
2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011422
3-[[1-(4-bromophenyl)-1-methoxypropan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122008933
2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011647
3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122008787
3-[(1-cyclopropyl-2-methoxyethyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122007487

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122008969) is 3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid is COCC(NC(=O)N(C)CC(C)C(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is OAEMTYQIWDODNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O4/c1-9(14(20)21)7-19(2)15(22)18-13(8-23-3)10-4-5-11(16)12(17)6-10/h4-6,9,13H,7-8H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 330.33 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122008969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).