methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate

C14H20N2O3 — CID 76893535

IUPACmethyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(N)C(C)(C)C
InChIInChI=1S/C14H20N2O3/c1-14(2,3)11(15)12(17)16-10-8-6-5-7-9(10)13(18)19-4/h5-8,11H,15H2,1-4H3,(H,16,17)
InChIKeyFMZDCHVTECPRPT-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.79
Rot. Bonds3

About methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate

methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate (PubChem CID 76893535) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate
PubChem CID76893535
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(N)C(C)(C)C
InChIInChI=1S/C14H20N2O3/c1-14(2,3)11(15)12(17)16-10-8-6-5-7-9(10)13(18)19-4/h5-8,11H,15H2,1-4H3,(H,16,17)
InChIKeyFMZDCHVTECPRPT-UHFFFAOYSA-N
XLogP1.79
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzamide
CID 61148588
methyl 2-[(2-methylpropan-2-yl)oxycarbamoylamino]benzoate
CID 87422659
(2S)-2-amino-3,3-dimethyl-N-(2-methylphenyl)butanamide;hydrochloride
CID 119670466
(2S)-2-amino-N-(2-bromophenyl)-3,3-dimethylbutanamide
CID 61148878
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
2-[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]acetic acid
CID 62535737
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid
CID 61153924
2-amino-N-(2-ethylsulfonylphenyl)-3,3-dimethylbutanamide
CID 76892969
methyl 2-(2-phenylpropanoylamino)benzoate
CID 68817246
methyl 2-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 22301794
(2S)-2-amino-N-[2-(dimethylamino)phenyl]-3,3-dimethylbutanamide
CID 61179694
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate
CID 104907008

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate?
The IUPAC name of methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate (CID 76893535) is methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate?
The canonical SMILES for methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)C(N)C(C)(C)C.
What is the InChIKey of methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate?
The InChIKey is FMZDCHVTECPRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2,3)11(15)12(17)16-10-8-6-5-7-9(10)13(18)19-4/h5-8,11H,15H2,1-4H3,(H,16,17).
What are the key properties of methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate?
methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate has a molecular weight of 264.32 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate is sourced from PubChem (CID 76893535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).