3-[[2-(difluoromethoxy)phenyl]carbamoylamino]-3-methylbutanoic acid

C13H16F2N2O4 — CID 64701229

IUPAC3-[[2-(difluoromethoxy)phenyl]carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C13H16F2N2O4/c1-13(2,7-10(18)19)17-12(20)16-8-5-3-4-6-9(8)21-11(14)15/h3-6,11H,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyTZPPJBBLAGVQKB-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.66
Rot. Bonds6

About 3-[[2-(difluoromethoxy)phenyl]carbamoylamino]-3-methylbutanoic acid

3-[[2-(difluoromethoxy)phenyl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 64701229) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)phenyl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)phenyl]carbamoylamino]-3-methylbutanoic acid
PubChem CID64701229
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name3-[[2-(difluoromethoxy)phenyl]carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C13H16F2N2O4/c1-13(2,7-10(18)19)17-12(20)16-8-5-3-4-6-9(8)21-11(14)15/h3-6,11H,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyTZPPJBBLAGVQKB-UHFFFAOYSA-N
XLogP2.66
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(difluoromethoxy)phenyl]carbamoylamino]-4-hydroxybutanoic acid
CID 61227372
1-[2-(difluoromethoxy)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473215
2-chloro-N-[[2-(difluoromethoxy)phenyl]carbamoyl]propanamide
CID 43329114
N-[2-(difluoromethoxy)phenyl]-2-(2-hydroxyphenyl)acetamide
CID 78991445
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950713
(2S)-2-amino-N-[2-(difluoromethoxy)phenyl]propanamide
CID 61147422
1-[2-(difluoromethoxy)phenyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110895833
N-[2-(difluoromethoxy)phenyl]-3-hydroxy-3-phenylpropanamide
CID 110883082
2-amino-N-[2-(difluoromethoxy)phenyl]-2-methylpentanamide
CID 54928740
2-(aminomethyl)-N-[2-(difluoromethoxy)phenyl]-2-methylbutanamide
CID 114290328
2-amino-N-[2-(difluoromethoxy)phenyl]-3-methylbutanamide
CID 43146665
3-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64699656

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)phenyl]carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[[2-(difluoromethoxy)phenyl]carbamoylamino]-3-methylbutanoic acid (CID 64701229) is 3-[[2-(difluoromethoxy)phenyl]carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[2-(difluoromethoxy)phenyl]carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[2-(difluoromethoxy)phenyl]carbamoylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of 3-[[2-(difluoromethoxy)phenyl]carbamoylamino]-3-methylbutanoic acid?
The InChIKey is TZPPJBBLAGVQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-13(2,7-10(18)19)17-12(20)16-8-5-3-4-6-9(8)21-11(14)15/h3-6,11H,7H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[[2-(difluoromethoxy)phenyl]carbamoylamino]-3-methylbutanoic acid?
3-[[2-(difluoromethoxy)phenyl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 302.28 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)phenyl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 64701229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).