2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid

C12H14F2N2O3 — CID 61207863

IUPAC2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Nc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C12H14F2N2O3/c1-6(2)10(11(17)18)16-12(19)15-8-5-3-4-7(13)9(8)14/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyRXJDWGDPEFIUEK-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.20
Rot. Bonds4

About 2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid

2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 61207863) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID61207863
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Nc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C12H14F2N2O3/c1-6(2)10(11(17)18)16-12(19)15-8-5-3-4-7(13)9(8)14/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyRXJDWGDPEFIUEK-UHFFFAOYSA-N
XLogP2.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61194258
(2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid
CID 79009946
2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 3546923
(2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 28508833
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61183462
(2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009986
1-(2,3-difluorophenyl)-3-[1-(4-methylphenyl)ethyl]urea
CID 86856228
2-amino-N-(2,3-difluorophenyl)-3-methylbutanamide;hydrochloride
CID 119280847
1-(2,3-difluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 110908511
2-[(3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61030090
2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61195936
3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
CID 61180890

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid (CID 61207863) is 2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid is CC(C)C(NC(=O)Nc1cccc(F)c1F)C(=O)O.
What is the InChIKey of 2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is RXJDWGDPEFIUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-6(2)10(11(17)18)16-12(19)15-8-5-3-4-7(13)9(8)14/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid?
2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 272.25 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 61207863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).