2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid

C11H12F2N2O3 — CID 54967577

IUPAC2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C11H12F2N2O3/c1-6(10(16)17)15-11(18)14-5-7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyNMNXOXBERKMURS-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.24
Rot. Bonds4

About 2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid

2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid (PubChem CID 54967577) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid
PubChem CID54967577
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C11H12F2N2O3/c1-6(10(16)17)15-11(18)14-5-7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyNMNXOXBERKMURS-UHFFFAOYSA-N
XLogP1.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
CID 83195012
(2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide
CID 119059639
(2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
CID 5423731
2-cyclopropyl-2-[(3,4-difluorophenyl)methylcarbamoylamino]acetic acid
CID 62711747
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210
3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66167613
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid
CID 106109931
(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 28880698
(2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid
CID 91645243
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide
CID 110781014

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid (CID 54967577) is 2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid is CC(NC(=O)NCc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid?
The InChIKey is NMNXOXBERKMURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c1-6(10(16)17)15-11(18)14-5-7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid?
2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid has a molecular weight of 258.22 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 54967577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).