(4-methylsulfanylphenyl)methyl 3-[(3-methylbenzoyl)amino]propanoate

C19H21NO3S — CID 31457139

IUPAC(4-methylsulfanylphenyl)methyl 3-[(3-methylbenzoyl)amino]propanoate
SMILESCSc1ccc(COC(=O)CCNC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C19H21NO3S/c1-14-4-3-5-16(12-14)19(22)20-11-10-18(21)23-13-15-6-8-17(24-2)9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)
InChIKeyHTJXVBBUPAIDPW-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.58
Rot. Bonds7

About (4-methylsulfanylphenyl)methyl 3-[(3-methylbenzoyl)amino]propanoate

(4-methylsulfanylphenyl)methyl 3-[(3-methylbenzoyl)amino]propanoate (PubChem CID 31457139) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl 3-[(3-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl 3-[(3-methylbenzoyl)amino]propanoate
PubChem CID31457139
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(4-methylsulfanylphenyl)methyl 3-[(3-methylbenzoyl)amino]propanoate
SMILESCSc1ccc(COC(=O)CCNC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C19H21NO3S/c1-14-4-3-5-16(12-14)19(22)20-11-10-18(21)23-13-15-6-8-17(24-2)9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)
InChIKeyHTJXVBBUPAIDPW-UHFFFAOYSA-N
XLogP3.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate
CID 8574720
(4-methylsulfanylphenyl)methyl 2-benzamidoacetate
CID 7783424
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3-[(3-methylbenzoyl)amino]propanoate
CID 26682168
(4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate
CID 9363996
[2-(trifluoromethyl)phenyl]methyl 3-[(3-methylbenzoyl)amino]propanoate
CID 25494057
nonyl 3-[(3-methylbenzoyl)amino]propanoate
CID 91710771
methyl 3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]propanoate
CID 60637105
benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid
CID 67827899
N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-3-methylbenzamide
CID 108538687
tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417
N-[3-(tert-butylamino)-3-oxopropyl]-3-methylbenzamide
CID 17191330
butyl 3-[2-(3-methylbenzoyl)hydrazinyl]propanoate
CID 42631180

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl 3-[(3-methylbenzoyl)amino]propanoate?
The IUPAC name of (4-methylsulfanylphenyl)methyl 3-[(3-methylbenzoyl)amino]propanoate (CID 31457139) is (4-methylsulfanylphenyl)methyl 3-[(3-methylbenzoyl)amino]propanoate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl 3-[(3-methylbenzoyl)amino]propanoate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl 3-[(3-methylbenzoyl)amino]propanoate is CSc1ccc(COC(=O)CCNC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl 3-[(3-methylbenzoyl)amino]propanoate?
The InChIKey is HTJXVBBUPAIDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-14-4-3-5-16(12-14)19(22)20-11-10-18(21)23-13-15-6-8-17(24-2)9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,22).
What are the key properties of (4-methylsulfanylphenyl)methyl 3-[(3-methylbenzoyl)amino]propanoate?
(4-methylsulfanylphenyl)methyl 3-[(3-methylbenzoyl)amino]propanoate has a molecular weight of 343.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl 3-[(3-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 31457139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).