methyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate

C22H26N2O4 — CID 9378144

IUPACmethyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)[C@@H](NC(=O)c2ccccc2C)C(C)C)c1
InChIInChI=1S/C22H26N2O4/c1-13(2)19(24-20(25)17-9-7-6-8-14(17)3)21(26)23-18-12-16(22(27)28-5)11-10-15(18)4/h6-13,19H,1-5H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyGTYYDOWLCMELRN-IBGZPJMESA-N
MW382.46 g/mol
LogP3.48
Rot. Bonds6

About methyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate

methyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate (PubChem CID 9378144) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate
PubChem CID9378144
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)[C@@H](NC(=O)c2ccccc2C)C(C)C)c1
InChIInChI=1S/C22H26N2O4/c1-13(2)19(24-20(25)17-9-7-6-8-14(17)3)21(26)23-18-12-16(22(27)28-5)11-10-15(18)4/h6-13,19H,1-5H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyGTYYDOWLCMELRN-IBGZPJMESA-N
XLogP3.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate
CID 46559699
methyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate
CID 42941650
methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate
CID 8848612
methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
CID 93262404
methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
CID 47173546
methyl 4-methyl-3-[(2-propan-2-ylsulfanylbenzoyl)amino]benzoate
CID 9173341
2-methyl-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51149358
N-[1-(3-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51149888
3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid
CID 40917495
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 55916331
N-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 7612295
2-methyl-N-[(2S)-3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]benzamide
CID 9138694

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate (CID 9378144) is methyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)[C@@H](NC(=O)c2ccccc2C)C(C)C)c1.
What is the InChIKey of methyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate?
The InChIKey is GTYYDOWLCMELRN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O4/c1-13(2)19(24-20(25)17-9-7-6-8-14(17)3)21(26)23-18-12-16(22(27)28-5)11-10-15(18)4/h6-13,19H,1-5H3,(H,23,26)(H,24,25)/t19-/m0/s1.
What are the key properties of methyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate?
methyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate is sourced from PubChem (CID 9378144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).