methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate

C14H19FN2O3 — CID 61179435

IUPACmethyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)[C@@H](N)C(C)(C)C)c1
InChIInChI=1S/C14H19FN2O3/c1-14(2,3)11(16)12(18)17-10-7-8(13(19)20-4)5-6-9(10)15/h5-7,11H,16H2,1-4H3,(H,17,18)/t11-/m1/s1
InChIKeyBMLLZXGEQQNPSX-LLVKDONJSA-N
MW282.32 g/mol
LogP1.92
Rot. Bonds3

About methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate

methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate (PubChem CID 61179435) has the molecular formula C14H19FN2O3 and a molecular weight of 282.32 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate
PubChem CID61179435
Molecular FormulaC14H19FN2O3
Molecular Weight282.32 g/mol
Exact Mass282.14
IUPAC Namemethyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)[C@@H](N)C(C)(C)C)c1
InChIInChI=1S/C14H19FN2O3/c1-14(2,3)11(16)12(18)17-10-7-8(13(19)20-4)5-6-9(10)15/h5-7,11H,16H2,1-4H3,(H,17,18)/t11-/m1/s1
InChIKeyBMLLZXGEQQNPSX-LLVKDONJSA-N
XLogP1.92
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride
CID 119727619
methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride
CID 119278003
methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate
CID 43703145
(2R)-N-(5-acetamido-2-fluorophenyl)-2-amino-3,3-dimethylbutanamide
CID 103928590
N-(5-acetamido-2-fluorophenyl)-2-amino-3,3-dimethylbutanamide
CID 76893268
(2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide
CID 119812870
(2R)-2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3,3-dimethylbutanamide
CID 103928803
(2S)-2-amino-N-(2-fluoro-5-nitrophenyl)-3,3-dimethylbutanamide
CID 61155225
methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride
CID 119702256
3-[(2-amino-3,3-dimethylbutanoyl)amino]-4-methoxybenzamide
CID 76887811
methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride
CID 119278007
3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-fluoro-4-methylbenzamide
CID 103928965

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate (CID 61179435) is methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NC(=O)[C@@H](N)C(C)(C)C)c1.
What is the InChIKey of methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate?
The InChIKey is BMLLZXGEQQNPSX-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-14(2,3)11(16)12(18)17-10-7-8(13(19)20-4)5-6-9(10)15/h5-7,11H,16H2,1-4H3,(H,17,18)/t11-/m1/s1.
What are the key properties of methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate?
methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate has a molecular weight of 282.32 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate is sourced from PubChem (CID 61179435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).