3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid

C12H14F2N2O3 — CID 122019411

IUPAC3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
SMILESCN(Cc1ccc(F)c(F)c1)C(=O)NCCC(=O)O
InChIInChI=1S/C12H14F2N2O3/c1-16(12(19)15-5-4-11(17)18)7-8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyAJNYNRCGFDTWLS-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.58
Rot. Bonds5

About 3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid

3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid (PubChem CID 122019411) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is 3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
PubChem CID122019411
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
SMILESCN(Cc1ccc(F)c(F)c1)C(=O)NCCC(=O)O
InChIInChI=1S/C12H14F2N2O3/c1-16(12(19)15-5-4-11(17)18)7-8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyAJNYNRCGFDTWLS-UHFFFAOYSA-N
XLogP1.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122018759
3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019134
3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231927
3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid
CID 122019413
2-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide
CID 60948624
4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid
CID 122021758
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447
N-[(3,4-difluorophenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139161
3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122011279
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56516014
1-[(3,4-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylurea
CID 55589415

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid (CID 122019411) is 3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid is CN(Cc1ccc(F)c(F)c1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid?
The InChIKey is AJNYNRCGFDTWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-16(12(19)15-5-4-11(17)18)7-8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid?
3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid has a molecular weight of 272.25 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122019411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).