methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate

C16H23NO3 — CID 798267

IUPACmethyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H23NO3/c1-10(2)8-14(16(19)20-5)17-15(18)13-7-6-11(3)12(4)9-13/h6-7,9-10,14H,8H2,1-5H3,(H,17,18)/t14-/m0/s1
InChIKeyVHLCVOVYWZAIIY-AWEZNQCLSA-N
MW277.36 g/mol
LogP2.62
Rot. Bonds5

About methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate

methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate (PubChem CID 798267) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
PubChem CID798267
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H23NO3/c1-10(2)8-14(16(19)20-5)17-15(18)13-7-6-11(3)12(4)9-13/h6-7,9-10,14H,8H2,1-5H3,(H,17,18)/t14-/m0/s1
InChIKeyVHLCVOVYWZAIIY-AWEZNQCLSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate
CID 43404335
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434
methyl 2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 3570816
methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate
CID 42910188
methyl 2-[(4-fluoro-2-methylbenzoyl)amino]-4-methylpentanoate
CID 115745150
methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate
CID 82546362
methyl (2R)-4-methyl-2-[(2-methyl-1,3-benzoxazole-6-carbonyl)amino]pentanoate
CID 68951178

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate (CID 798267) is methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate?
The InChIKey is VHLCVOVYWZAIIY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(2)8-14(16(19)20-5)17-15(18)13-7-6-11(3)12(4)9-13/h6-7,9-10,14H,8H2,1-5H3,(H,17,18)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate?
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate has a molecular weight of 277.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 798267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).