methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate

C16H23NO3S — CID 43404300

IUPACmethyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc(CSC)cc1
InChIInChI=1S/C16H23NO3S/c1-11(2)9-14(16(19)20-3)17-15(18)13-7-5-12(6-8-13)10-21-4/h5-8,11,14H,9-10H2,1-4H3,(H,17,18)
InChIKeyKHJMHYHFJDKAIA-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.87
Rot. Bonds7

About methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate

methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate (PubChem CID 43404300) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate
PubChem CID43404300
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Namemethyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc(CSC)cc1
InChIInChI=1S/C16H23NO3S/c1-11(2)9-14(16(19)20-3)17-15(18)13-7-5-12(6-8-13)10-21-4/h5-8,11,14H,9-10H2,1-4H3,(H,17,18)
InChIKeyKHJMHYHFJDKAIA-UHFFFAOYSA-N
XLogP2.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate
CID 43404335
methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate
CID 1121981
methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate
CID 2532850
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267
propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride
CID 119326016
methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624141
methyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate
CID 41236732
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate (CID 43404300) is methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)c1ccc(CSC)cc1.
What is the InChIKey of methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate?
The InChIKey is KHJMHYHFJDKAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11(2)9-14(16(19)20-3)17-15(18)13-7-5-12(6-8-13)10-21-4/h5-8,11,14H,9-10H2,1-4H3,(H,17,18).
What are the key properties of methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate?
methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate has a molecular weight of 309.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate is sourced from PubChem (CID 43404300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).