methyl 2-[(2-amino-6-methylbenzoyl)amino]-3-methylbutanoate

C14H20N2O3 — CID 43451998

IUPACmethyl 2-[(2-amino-6-methylbenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1c(C)cccc1N)C(C)C
InChIInChI=1S/C14H20N2O3/c1-8(2)12(14(18)19-4)16-13(17)11-9(3)6-5-7-10(11)15/h5-8,12H,15H2,1-4H3,(H,16,17)
InChIKeySIQUROYZJQZHDB-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.50
Rot. Bonds4

About methyl 2-[(2-amino-6-methylbenzoyl)amino]-3-methylbutanoate

methyl 2-[(2-amino-6-methylbenzoyl)amino]-3-methylbutanoate (PubChem CID 43451998) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 2-[(2-amino-6-methylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-6-methylbenzoyl)amino]-3-methylbutanoate
PubChem CID43451998
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 2-[(2-amino-6-methylbenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1c(C)cccc1N)C(C)C
InChIInChI=1S/C14H20N2O3/c1-8(2)12(14(18)19-4)16-13(17)11-9(3)6-5-7-10(11)15/h5-8,12H,15H2,1-4H3,(H,16,17)
InChIKeySIQUROYZJQZHDB-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(2S)-1-hydroxypropan-2-yl]-6-methylbenzamide
CID 93081123
2-amino-N-[(2R)-1-hydroxypropan-2-yl]-6-methylbenzamide
CID 93081124
2-amino-6-methyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 61118569
2-amino-N-(4-hydroxy-3-methylbutan-2-yl)-6-methylbenzamide
CID 113484642
methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
CID 61142860
methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate
CID 944009
methyl 2-[(3-amino-2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 79773150
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
2-amino-6-methylbenzohydrazide;ethane
CID 145125009
2-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-chlorobenzamide
CID 106343673
2-amino-6-methyl-N-(4-phenylbutan-2-yl)benzamide
CID 61112835
methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 40938621

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-6-methylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2-amino-6-methylbenzoyl)amino]-3-methylbutanoate (CID 43451998) is methyl 2-[(2-amino-6-methylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2-amino-6-methylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2-amino-6-methylbenzoyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1c(C)cccc1N)C(C)C.
What is the InChIKey of methyl 2-[(2-amino-6-methylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is SIQUROYZJQZHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-8(2)12(14(18)19-4)16-13(17)11-9(3)6-5-7-10(11)15/h5-8,12H,15H2,1-4H3,(H,16,17).
What are the key properties of methyl 2-[(2-amino-6-methylbenzoyl)amino]-3-methylbutanoate?
methyl 2-[(2-amino-6-methylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 264.32 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-6-methylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 43451998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).