methyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate

C21H24N2O4 — CID 42941650

IUPACmethyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)C(NC(=O)c2ccccc2)C(C)C)c(C)c1
InChIInChI=1S/C21H24N2O4/c1-13(2)18(23-19(24)15-8-6-5-7-9-15)20(25)22-17-11-10-16(12-14(17)3)21(26)27-4/h5-13,18H,1-4H3,(H,22,25)(H,23,24)
InChIKeyPWEWHRQICXRCMJ-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.17
Rot. Bonds6

About methyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate

methyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate (PubChem CID 42941650) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate
PubChem CID42941650
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)C(NC(=O)c2ccccc2)C(C)C)c(C)c1
InChIInChI=1S/C21H24N2O4/c1-13(2)18(23-19(24)15-8-6-5-7-9-15)20(25)22-17-11-10-16(12-14(17)3)21(26)27-4/h5-13,18H,1-4H3,(H,22,25)(H,23,24)
InChIKeyPWEWHRQICXRCMJ-UHFFFAOYSA-N
XLogP3.17
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate
CID 9378144
N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 112763269
3-methyl-N-[3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51148319
N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55335504
N-[1-(2,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 43009203
4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide
CID 55700697
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4797784
(2S)-2-[(3-benzamido-4-methylbenzoyl)amino]-3-methylbutanoic acid
CID 119360446
methyl 4-[(2-methoxybenzoyl)amino]-3-methylbenzoate
CID 36928114
4-fluoro-N-[(2S)-1-(2-hydroxyanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 24535614
methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate
CID 40880276

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate (CID 42941650) is methyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate is COC(=O)c1ccc(NC(=O)C(NC(=O)c2ccccc2)C(C)C)c(C)c1.
What is the InChIKey of methyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate?
The InChIKey is PWEWHRQICXRCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13(2)18(23-19(24)15-8-6-5-7-9-15)20(25)22-17-11-10-16(12-14(17)3)21(26)27-4/h5-13,18H,1-4H3,(H,22,25)(H,23,24).
What are the key properties of methyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate?
methyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate has a molecular weight of 368.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate is sourced from PubChem (CID 42941650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).