3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid

C13H16F2N2O4 — CID 122011386

IUPAC3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCCc1ccccc1OC(F)F
InChIInChI=1S/C13H16F2N2O4/c14-12(15)21-10-4-2-1-3-9(10)5-7-16-13(20)17-8-6-11(18)19/h1-4,12H,5-8H2,(H,18,19)(H2,16,17,20)
InChIKeyWACFEAWLUBZULS-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.60
Rot. Bonds8

About 3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid

3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid (PubChem CID 122011386) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid
PubChem CID122011386
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCCc1ccccc1OC(F)F
InChIInChI=1S/C13H16F2N2O4/c14-12(15)21-10-4-2-1-3-9(10)5-7-16-13(20)17-8-6-11(18)19/h1-4,12H,5-8H2,(H,18,19)(H2,16,17,20)
InChIKeyWACFEAWLUBZULS-UHFFFAOYSA-N
XLogP1.60
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-[[2-(difluoromethoxy)phenyl]methylcarbamoylamino]propanamide
CID 51129432
3-[[2-(difluoromethoxy)-5-methylphenyl]methylcarbamoylamino]propanoic acid
CID 122006016
1-[2-[2-(difluoromethoxy)phenyl]ethyl]-3-[(1S,2R)-2-hydroxycyclohexyl]urea
CID 99858558
3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid
CID 122085733
1-[2-[2-(difluoromethoxy)phenyl]ethyl]-3-(4-methoxypyrimidin-5-yl)urea
CID 126779104
2-(difluoromethoxy)-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 39709098
2-[2-[[2-(difluoromethoxy)phenyl]methylamino]-2-oxoethoxy]acetic acid
CID 60711310
3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61011180
N-[2-[2-(difluoromethoxy)phenyl]ethyl]propan-2-amine
CID 64866201
2-(3-bromophenoxy)-N-[2-[2-(difluoromethoxy)phenyl]ethyl]acetamide
CID 112772196
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-propan-2-yloxyphenyl)methyl]urea
CID 55912713
3-[3-(2-ethoxyphenyl)propanoylamino]propanoic acid
CID 43170647

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid (CID 122011386) is 3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid is O=C(O)CCNC(=O)NCCc1ccccc1OC(F)F.
What is the InChIKey of 3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid?
The InChIKey is WACFEAWLUBZULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c14-12(15)21-10-4-2-1-3-9(10)5-7-16-13(20)17-8-6-11(18)19/h1-4,12H,5-8H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid?
3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid has a molecular weight of 302.28 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122011386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).