methyl 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoate

C15H21NO3S — CID 4877140

IUPACmethyl 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCCc1ccc(C(=O)NC(CCSC)C(=O)OC)cc1
InChIInChI=1S/C15H21NO3S/c1-4-11-5-7-12(8-6-11)14(17)16-13(9-10-20-3)15(18)19-2/h5-8,13H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyVDOITQPDRSEOGY-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.27
Rot. Bonds7

About methyl 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoate

methyl 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 4877140) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is methyl 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID4877140
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Namemethyl 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCCc1ccc(C(=O)NC(CCSC)C(=O)OC)cc1
InChIInChI=1S/C15H21NO3S/c1-4-11-5-7-12(8-6-11)14(17)16-13(9-10-20-3)15(18)19-2/h5-8,13H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyVDOITQPDRSEOGY-UHFFFAOYSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoate (CID 4877140) is methyl 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoate is CCc1ccc(C(=O)NC(CCSC)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is VDOITQPDRSEOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-4-11-5-7-12(8-6-11)14(17)16-13(9-10-20-3)15(18)19-2/h5-8,13H,4,9-10H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoate?
methyl 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 295.40 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 4877140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).