methyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate

C15H22N2O3 — CID 43701493

IUPACmethyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)C(N)CC(C)C
InChIInChI=1S/C15H22N2O3/c1-9(2)7-12(16)14(18)17-13-6-5-10(3)8-11(13)15(19)20-4/h5-6,8-9,12H,7,16H2,1-4H3,(H,17,18)
InChIKeyHNZOTQAHVQPIMA-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.09
Rot. Bonds5

About methyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate

methyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate (PubChem CID 43701493) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate
PubChem CID43701493
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)C(N)CC(C)C
InChIInChI=1S/C15H22N2O3/c1-9(2)7-12(16)14(18)17-13-6-5-10(3)8-11(13)15(19)20-4/h5-6,8-9,12H,7,16H2,1-4H3,(H,17,18)
InChIKeyHNZOTQAHVQPIMA-UHFFFAOYSA-N
XLogP2.09
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-aminobutanoylamino)-5-methylbenzoate
CID 43701497
methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate
CID 54991021
2-amino-N-(2-methoxy-5-methylphenyl)-4-methylpentanamide
CID 24690909
2-amino-N-(2,5-dimethylphenyl)-4-methylpentanamide
CID 24690389
methyl 5-methyl-2-(2-propylpentanoylamino)benzoate
CID 82989755
ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate
CID 61273586
methyl 5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60842005
methyl 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methylbenzoate
CID 115286191
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-4-methylpentanamide
CID 22691067
methyl 5-methyl-2-(5-methylhexan-2-ylamino)benzoate
CID 43679208
2-[(2-amino-4-methylpentanoyl)amino]benzamide
CID 24702801
2-amino-4-methyl-N-(2,3,4-trifluorophenyl)pentanamide
CID 24697513

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate?
The IUPAC name of methyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate (CID 43701493) is methyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate?
The canonical SMILES for methyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate is COC(=O)c1cc(C)ccc1NC(=O)C(N)CC(C)C.
What is the InChIKey of methyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate?
The InChIKey is HNZOTQAHVQPIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-9(2)7-12(16)14(18)17-13-6-5-10(3)8-11(13)15(19)20-4/h5-6,8-9,12H,7,16H2,1-4H3,(H,17,18).
What are the key properties of methyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate?
methyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate has a molecular weight of 278.35 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate is sourced from PubChem (CID 43701493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).