3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid

C12H14F2N2O5 — CID 106109697

IUPAC3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)Nc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C12H14F2N2O5/c1-20-9(10(17)18)6-15-12(19)16-7-2-4-8(5-3-7)21-11(13)14/h2-5,9,11H,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyGXKYYHFKYDCJHJ-UHFFFAOYSA-N
MW304.25 g/mol
LogP1.51
Rot. Bonds7

About 3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid

3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid (PubChem CID 106109697) has the molecular formula C12H14F2N2O5 and a molecular weight of 304.25 g/mol. Its IUPAC name is 3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid
PubChem CID106109697
Molecular FormulaC12H14F2N2O5
Molecular Weight304.25 g/mol
Exact Mass304.09
IUPAC Name3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)Nc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C12H14F2N2O5/c1-20-9(10(17)18)6-15-12(19)16-7-2-4-8(5-3-7)21-11(13)14/h2-5,9,11H,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyGXKYYHFKYDCJHJ-UHFFFAOYSA-N
XLogP1.51
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 114144566
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
1-(cyclopropylmethyl)-3-[4-(difluoromethoxy)phenyl]urea
CID 47196832
1-[4-(difluoromethoxy)phenyl]-3-(2-ethyl-2-hydroxybutyl)urea
CID 110919120
1-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)urea
CID 59649482
3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110647
1-[4-(difluoromethoxy)phenyl]-3-[[1-(hydroxymethyl)cyclobutyl]methyl]urea
CID 118764369
2-[[4-(difluoromethoxy)phenyl]carbamoylamino]pentanoic acid
CID 61194078
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110636
3-[(3-carbamoylphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110662
1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]urea
CID 95774476
3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid
CID 106110264

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid (CID 106109697) is 3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid is COC(CNC(=O)Nc1ccc(OC(F)F)cc1)C(=O)O.
What is the InChIKey of 3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid?
The InChIKey is GXKYYHFKYDCJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O5/c1-20-9(10(17)18)6-15-12(19)16-7-2-4-8(5-3-7)21-11(13)14/h2-5,9,11H,6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid?
3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid has a molecular weight of 304.25 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 106109697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).