methyl 2-(2-aminobutanoylamino)-5-methylbenzoate

C13H18N2O3 — CID 43701497

IUPACmethyl 2-(2-aminobutanoylamino)-5-methylbenzoate
SMILESCCC(N)C(=O)Nc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C13H18N2O3/c1-4-10(14)12(16)15-11-6-5-8(2)7-9(11)13(17)18-3/h5-7,10H,4,14H2,1-3H3,(H,15,16)
InChIKeyWGSYGEBZDTYNHG-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.46
Rot. Bonds4

About methyl 2-(2-aminobutanoylamino)-5-methylbenzoate

methyl 2-(2-aminobutanoylamino)-5-methylbenzoate (PubChem CID 43701497) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 2-(2-aminobutanoylamino)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2-aminobutanoylamino)-5-methylbenzoate
PubChem CID43701497
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 2-(2-aminobutanoylamino)-5-methylbenzoate
SMILESCCC(N)C(=O)Nc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C13H18N2O3/c1-4-10(14)12(16)15-11-6-5-8(2)7-9(11)13(17)18-3/h5-7,10H,4,14H2,1-3H3,(H,15,16)
InChIKeyWGSYGEBZDTYNHG-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate
CID 43701493
methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate
CID 54991021
methyl 5-methyl-2-(2-propylpentanoylamino)benzoate
CID 82989755
(2S)-2-amino-N-(2-hydroxy-4-methylphenyl)butanamide
CID 97315329
2-amino-N-[2-(2-methoxyethoxy)-4-methylphenyl]butanamide
CID 54862844
methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate
CID 43701983
(2S)-2-amino-N-(2-fluoro-5-methylphenyl)butanamide
CID 79025128
methyl 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methylbenzoate
CID 115286191
methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840954
methyl 5-methyl-2-(2-methylbutylamino)benzoate
CID 43679143
methyl 5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60842005
4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
CID 54867962

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminobutanoylamino)-5-methylbenzoate?
The IUPAC name of methyl 2-(2-aminobutanoylamino)-5-methylbenzoate (CID 43701497) is methyl 2-(2-aminobutanoylamino)-5-methylbenzoate.
What is the SMILES notation for methyl 2-(2-aminobutanoylamino)-5-methylbenzoate?
The canonical SMILES for methyl 2-(2-aminobutanoylamino)-5-methylbenzoate is CCC(N)C(=O)Nc1ccc(C)cc1C(=O)OC.
What is the InChIKey of methyl 2-(2-aminobutanoylamino)-5-methylbenzoate?
The InChIKey is WGSYGEBZDTYNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-10(14)12(16)15-11-6-5-8(2)7-9(11)13(17)18-3/h5-7,10H,4,14H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-(2-aminobutanoylamino)-5-methylbenzoate?
methyl 2-(2-aminobutanoylamino)-5-methylbenzoate has a molecular weight of 250.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminobutanoylamino)-5-methylbenzoate is sourced from PubChem (CID 43701497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).