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

C14H18F2N2O3 — CID 65222000

IUPAC2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)NCc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C14H18F2N2O3/c1-8(2)11(13(19)20)7-18-14(21)17-6-9-3-4-10(15)5-12(9)16/h3-5,8,11H,6-7H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyWMWAWYXCAZJPFC-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.12
Rot. Bonds6

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

2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid (PubChem CID 65222000) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
PubChem CID65222000
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)NCc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C14H18F2N2O3/c1-8(2)11(13(19)20)7-18-14(21)17-6-9-3-4-10(15)5-12(9)16/h3-5,8,11H,6-7H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyWMWAWYXCAZJPFC-UHFFFAOYSA-N
XLogP2.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62227773
2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 62229449
3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid
CID 81066849
3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid
CID 62228725
(2S,3S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 62227396
3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide
CID 62726867
4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839612
(2S)-4-[(2,4-difluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839613
(2R)-2-amino-N-[(2,4-difluorophenyl)methyl]propanamide;hydrochloride
CID 119280925
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
2-chloro-N-[(2,4-difluorophenyl)methylcarbamoyl]propanamide
CID 62228150
4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002036

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid (CID 65222000) is 2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)NCc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid?
The InChIKey is WMWAWYXCAZJPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-8(2)11(13(19)20)7-18-14(21)17-6-9-3-4-10(15)5-12(9)16/h3-5,8,11H,6-7H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid?
2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid has a molecular weight of 300.31 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65222000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).