benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate

C20H23NO3 — CID 6711148

IUPACbenzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)NC(C(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C20H23NO3/c1-14(2)18(20(23)24-13-16-7-5-4-6-8-16)21-19(22)17-11-9-15(3)10-12-17/h4-12,14,18H,13H2,1-3H3,(H,21,22)
InChIKeyKYJOZGCGZCRRQX-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.49
Rot. Bonds6

About benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate

benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate (PubChem CID 6711148) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namebenzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
PubChem CID6711148
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namebenzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)NC(C(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C20H23NO3/c1-14(2)18(20(23)24-13-16-7-5-4-6-8-16)21-19(22)17-11-9-15(3)10-12-17/h4-12,14,18H,13H2,1-3H3,(H,21,22)
InChIKeyKYJOZGCGZCRRQX-UHFFFAOYSA-N
XLogP3.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
benzyl 2-benzamido-3-hydroxybutanoate
CID 14420261
(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 7534292
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582782
benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate
CID 146569172
(4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568758
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 165166794
2-(dimethylamino)ethyl (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 2469416
methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate
CID 7568295

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The IUPAC name of benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate (CID 6711148) is benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate.
What is the SMILES notation for benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The canonical SMILES for benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate is Cc1ccc(C(=O)NC(C(=O)OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The InChIKey is KYJOZGCGZCRRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-14(2)18(20(23)24-13-16-7-5-4-6-8-16)21-19(22)17-11-9-15(3)10-12-17/h4-12,14,18H,13H2,1-3H3,(H,21,22).
What are the key properties of benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate has a molecular weight of 325.41 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 6711148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).