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

C12H14F2N2O3 — CID 62228725

IUPAC3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C12H14F2N2O3/c1-7(4-11(17)18)16-12(19)15-6-8-2-3-9(13)5-10(8)14/h2-3,5,7H,4,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyUOMFSWRKUCLJPE-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.63
Rot. Bonds5

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

3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid (PubChem CID 62228725) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid
PubChem CID62228725
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C12H14F2N2O3/c1-7(4-11(17)18)16-12(19)15-6-8-2-3-9(13)5-10(8)14/h2-3,5,7H,4,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyUOMFSWRKUCLJPE-UHFFFAOYSA-N
XLogP1.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62227773
(2S,3S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 62227396
3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid
CID 81066849
2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 62229449
2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65222000
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
2-chloro-N-[(2,4-difluorophenyl)methylcarbamoyl]propanamide
CID 62228150
4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002036
3-amino-N-[(2,4-difluorophenyl)methyl]butanamide;hydrochloride
CID 119708041
(2R)-2-amino-N-[(2,4-difluorophenyl)methyl]propanamide;hydrochloride
CID 119280925
3-amino-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide
CID 62229790
3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide
CID 62726867

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid (CID 62228725) is 3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid is CC(CC(=O)O)NC(=O)NCc1ccc(F)cc1F.
What is the InChIKey of 3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid?
The InChIKey is UOMFSWRKUCLJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-7(4-11(17)18)16-12(19)15-6-8-2-3-9(13)5-10(8)14/h2-3,5,7H,4,6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid?
3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid has a molecular weight of 272.25 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 62228725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).