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

C11H12F2N2O4 — CID 66167613

IUPAC3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
SMILESO=C(NCc1ccc(F)c(F)c1)NCC(O)C(=O)O
InChIInChI=1S/C11H12F2N2O4/c12-7-2-1-6(3-8(7)13)4-14-11(19)15-5-9(16)10(17)18/h1-3,9,16H,4-5H2,(H,17,18)(H2,14,15,19)
InChIKeyCWPWLEYVIYVSPJ-UHFFFAOYSA-N
MW274.22 g/mol
LogP0.21
Rot. Bonds5

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

3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid (PubChem CID 66167613) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
PubChem CID66167613
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Name3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
SMILESO=C(NCc1ccc(F)c(F)c1)NCC(O)C(=O)O
InChIInChI=1S/C11H12F2N2O4/c12-7-2-1-6(3-8(7)13)4-14-11(19)15-5-9(16)10(17)18/h1-3,9,16H,4-5H2,(H,17,18)(H2,14,15,19)
InChIKeyCWPWLEYVIYVSPJ-UHFFFAOYSA-N
XLogP0.21
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid
CID 106109931
2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 54967577
3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66167353
3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid
CID 66164930
N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404
(2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 107839620
2-cyclopropyl-2-[(3,4-difluorophenyl)methylcarbamoylamino]acetic acid
CID 62711747
1-amino-N-[(3,4-difluorophenyl)methyl]cyclopropane-1-carboxamide
CID 65465374
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210
1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-3-phenylpropyl)urea
CID 110937008
(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
CID 83195012
N-[(3,4-difluorophenyl)methyl]-2-phenylacetamide
CID 110781029

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid (CID 66167613) is 3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid is O=C(NCc1ccc(F)c(F)c1)NCC(O)C(=O)O.
What is the InChIKey of 3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is CWPWLEYVIYVSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c12-7-2-1-6(3-8(7)13)4-14-11(19)15-5-9(16)10(17)18/h1-3,9,16H,4-5H2,(H,17,18)(H2,14,15,19).
What are the key properties of 3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid?
3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 274.22 g/mol, XLogP of 0.21, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66167613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).