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

C13H16F2N2O4 — CID 66002036

IUPAC4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)NCc1ccc(F)cc1F)CC(=O)O
InChIInChI=1S/C13H16F2N2O4/c1-13(21,5-11(18)19)7-17-12(20)16-6-8-2-3-9(14)4-10(8)15/h2-4,21H,5-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyQUWQQWJTRUHGJB-UHFFFAOYSA-N
MW302.28 g/mol
LogP0.99
Rot. Bonds6

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

4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66002036) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66002036
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)NCc1ccc(F)cc1F)CC(=O)O
InChIInChI=1S/C13H16F2N2O4/c1-13(21,5-11(18)19)7-17-12(20)16-6-8-2-3-9(14)4-10(8)15/h2-4,21H,5-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyQUWQQWJTRUHGJB-UHFFFAOYSA-N
XLogP0.99
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid
CID 62228725
4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001216
4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001200
2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65222000
2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 62229449
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66002331
3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid
CID 81066849
4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66000907
1-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451560
4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002794
4-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002615

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid (CID 66002036) is 4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)NCc1ccc(F)cc1F)CC(=O)O.
What is the InChIKey of 4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is QUWQQWJTRUHGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-13(21,5-11(18)19)7-17-12(20)16-6-8-2-3-9(14)4-10(8)15/h2-4,21H,5-7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 302.28 g/mol, XLogP of 0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66002036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).