methyl 3-[(2-amino-2-methylbutanoyl)amino]-2-methylbenzoate

C14H20N2O3 — CID 79797809

IUPACmethyl 3-[(2-amino-2-methylbutanoyl)amino]-2-methylbenzoate
SMILESCCC(C)(N)C(=O)Nc1cccc(C(=O)OC)c1C
InChIInChI=1S/C14H20N2O3/c1-5-14(3,15)13(18)16-11-8-6-7-10(9(11)2)12(17)19-4/h6-8H,5,15H2,1-4H3,(H,16,18)
InChIKeyDTYORNJQGQUSPS-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.85
Rot. Bonds4

About methyl 3-[(2-amino-2-methylbutanoyl)amino]-2-methylbenzoate

methyl 3-[(2-amino-2-methylbutanoyl)amino]-2-methylbenzoate (PubChem CID 79797809) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 3-[(2-amino-2-methylbutanoyl)amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-2-methylbutanoyl)amino]-2-methylbenzoate
PubChem CID79797809
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 3-[(2-amino-2-methylbutanoyl)amino]-2-methylbenzoate
SMILESCCC(C)(N)C(=O)Nc1cccc(C(=O)OC)c1C
InChIInChI=1S/C14H20N2O3/c1-5-14(3,15)13(18)16-11-8-6-7-10(9(11)2)12(17)19-4/h6-8H,5,15H2,1-4H3,(H,16,18)
InChIKeyDTYORNJQGQUSPS-UHFFFAOYSA-N
XLogP1.85
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584
methyl 3-[(2-amino-2-methylbutanoyl)amino]thiophene-2-carboxylate
CID 79805278
methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate
CID 55198954
methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate
CID 54996081
3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid
CID 62947405
methyl 3-(3-chloropropanoylamino)-2-methylbenzoate
CID 43699221
methyl 3-(2-ethylbutylamino)-2-methylbenzoate
CID 43714418
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate
CID 63697063
methyl 3-(2-chloropropanoylamino)-2-methylbenzoate
CID 43699222
methyl 2-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
CID 79196270
2-amino-N-(2-methoxy-4-methylphenyl)-2-methylbutanamide
CID 79805209

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-2-methylbutanoyl)amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(2-amino-2-methylbutanoyl)amino]-2-methylbenzoate (CID 79797809) is methyl 3-[(2-amino-2-methylbutanoyl)amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(2-amino-2-methylbutanoyl)amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(2-amino-2-methylbutanoyl)amino]-2-methylbenzoate is CCC(C)(N)C(=O)Nc1cccc(C(=O)OC)c1C.
What is the InChIKey of methyl 3-[(2-amino-2-methylbutanoyl)amino]-2-methylbenzoate?
The InChIKey is DTYORNJQGQUSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-5-14(3,15)13(18)16-11-8-6-7-10(9(11)2)12(17)19-4/h6-8H,5,15H2,1-4H3,(H,16,18).
What are the key properties of methyl 3-[(2-amino-2-methylbutanoyl)amino]-2-methylbenzoate?
methyl 3-[(2-amino-2-methylbutanoyl)amino]-2-methylbenzoate has a molecular weight of 264.32 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-2-methylbutanoyl)amino]-2-methylbenzoate is sourced from PubChem (CID 79797809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).