methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate

C13H18N2O3 — CID 64679224

IUPACmethyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(C)(C)N)c1
InChIInChI=1S/C13H18N2O3/c1-13(2,14)8-11(16)15-10-6-4-5-9(7-10)12(17)18-3/h4-7H,8,14H2,1-3H3,(H,15,16)
InChIKeyKWKPUUWTQZAQMG-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.54
Rot. Bonds4

About methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate

methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate (PubChem CID 64679224) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate
PubChem CID64679224
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(C)(C)N)c1
InChIInChI=1S/C13H18N2O3/c1-13(2,14)8-11(16)15-10-6-4-5-9(7-10)12(17)18-3/h4-7H,8,14H2,1-3H3,(H,15,16)
InChIKeyKWKPUUWTQZAQMG-UHFFFAOYSA-N
XLogP1.54
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-amino-3-methylbutanoyl)amino]benzoic acid
CID 64677151
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
3-amino-N-(3-methoxyphenyl)-3-methylbutanamide
CID 64683747
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate
CID 61254044
methyl 3-(carbamoylamino)benzoate
CID 2822841
methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 112999894
methyl 3-[(2-methylsulfonylacetyl)amino]benzoate
CID 61344209
methyl 3-[[2-(2-ethylanilino)acetyl]amino]benzoate
CID 109007616
3-amino-N-(3,4-dimethoxyphenyl)-3-methylbutanamide
CID 64684929
methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate
CID 108955494
methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate
CID 36587024

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate?
The IUPAC name of methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate (CID 64679224) is methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate?
The canonical SMILES for methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate is COC(=O)c1cccc(NC(=O)CC(C)(C)N)c1.
What is the InChIKey of methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate?
The InChIKey is KWKPUUWTQZAQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,14)8-11(16)15-10-6-4-5-9(7-10)12(17)18-3/h4-7H,8,14H2,1-3H3,(H,15,16).
What are the key properties of methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate?
methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate has a molecular weight of 250.30 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate is sourced from PubChem (CID 64679224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).