2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid

C13H17FN2O3 — CID 16788213

IUPAC2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)NCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-3-13(2,11(17)18)16-12(19)15-8-9-4-6-10(14)7-5-9/h4-7H,3,8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeySSRKTTAQSFSCKB-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.88
Rot. Bonds5

About 2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid

2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid (PubChem CID 16788213) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
PubChem CID16788213
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)NCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-3-13(2,11(17)18)16-12(19)15-8-9-4-6-10(14)7-5-9/h4-7H,3,8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeySSRKTTAQSFSCKB-UHFFFAOYSA-N
XLogP1.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16794312
1-tert-butyl-3-[(4-fluorophenyl)methyl]urea
CID 59397344
2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 102615305
2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 79710519
1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108867688
2-[(2-ethylphenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 79800784
2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 61196456
2-[(4-fluorophenyl)methylamino]-2,4-dimethylpentanoic acid
CID 68854962
2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43397365
2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 62533110
2-[(2,5-difluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 63792612
2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 3676816

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid (CID 16788213) is 2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)NCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid?
The InChIKey is SSRKTTAQSFSCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-13(2,11(17)18)16-12(19)15-8-9-4-6-10(14)7-5-9/h4-7H,3,8H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid?
2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 16788213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).