3-[[2-(difluoromethoxy)-5-methylphenyl]methylcarbamoylamino]propanoic acid

C13H16F2N2O4 — CID 122006016

IUPAC3-[[2-(difluoromethoxy)-5-methylphenyl]methylcarbamoylamino]propanoic acid
SMILESCc1ccc(OC(F)F)c(CNC(=O)NCCC(=O)O)c1
InChIInChI=1S/C13H16F2N2O4/c1-8-2-3-10(21-12(14)15)9(6-8)7-17-13(20)16-5-4-11(18)19/h2-3,6,12H,4-5,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyBUPYCVWKNVXMIE-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.87
Rot. Bonds7

About 3-[[2-(difluoromethoxy)-5-methylphenyl]methylcarbamoylamino]propanoic acid

3-[[2-(difluoromethoxy)-5-methylphenyl]methylcarbamoylamino]propanoic acid (PubChem CID 122006016) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)-5-methylphenyl]methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)-5-methylphenyl]methylcarbamoylamino]propanoic acid
PubChem CID122006016
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name3-[[2-(difluoromethoxy)-5-methylphenyl]methylcarbamoylamino]propanoic acid
SMILESCc1ccc(OC(F)F)c(CNC(=O)NCCC(=O)O)c1
InChIInChI=1S/C13H16F2N2O4/c1-8-2-3-10(21-12(14)15)9(6-8)7-17-13(20)16-5-4-11(18)19/h2-3,6,12H,4-5,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyBUPYCVWKNVXMIE-UHFFFAOYSA-N
XLogP1.87
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid
CID 122006058
4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid
CID 122004669
3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid
CID 122011386
1-[2-(difluoromethoxy)-5-methylphenyl]-N-methylmethanamine
CID 63323622
3-(2-aminophenyl)-N-[[2-(difluoromethoxy)-5-methylphenyl]methyl]propanamide
CID 120611597
N-benzyl-3-[[2-(difluoromethoxy)phenyl]methylcarbamoylamino]propanamide
CID 51129432
2-(cyclopropylmethylamino)-N-[[2-(difluoromethoxy)-5-methylphenyl]methyl]acetamide;hydrochloride
CID 119812552
1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-[(2S,4S)-2-methyloxan-4-yl]urea
CID 129471381
N-[[2-(difluoromethoxy)phenyl]methyl]-2-(2-methoxy-5-methylphenyl)acetamide
CID 18143923
N-[[2-(difluoromethoxy)-5-methylphenyl]methyl]piperidine-2-carboxamide;hydrochloride
CID 119340121
3-amino-N-[[2-(difluoromethoxy)-5-methylphenyl]methyl]cyclohexane-1-carboxamide
CID 119812541
3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid
CID 122085733

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)-5-methylphenyl]methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[[2-(difluoromethoxy)-5-methylphenyl]methylcarbamoylamino]propanoic acid (CID 122006016) is 3-[[2-(difluoromethoxy)-5-methylphenyl]methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(difluoromethoxy)-5-methylphenyl]methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[[2-(difluoromethoxy)-5-methylphenyl]methylcarbamoylamino]propanoic acid is Cc1ccc(OC(F)F)c(CNC(=O)NCCC(=O)O)c1.
What is the InChIKey of 3-[[2-(difluoromethoxy)-5-methylphenyl]methylcarbamoylamino]propanoic acid?
The InChIKey is BUPYCVWKNVXMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-8-2-3-10(21-12(14)15)9(6-8)7-17-13(20)16-5-4-11(18)19/h2-3,6,12H,4-5,7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[[2-(difluoromethoxy)-5-methylphenyl]methylcarbamoylamino]propanoic acid?
3-[[2-(difluoromethoxy)-5-methylphenyl]methylcarbamoylamino]propanoic acid has a molecular weight of 302.28 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)-5-methylphenyl]methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122006016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).