2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C15H21NO4S — CID 105354217

IUPAC2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCOc1ccc(C)cc1NC(=O)CSC(C(=O)O)C(C)C
InChIInChI=1S/C15H21NO4S/c1-9(2)14(15(18)19)21-8-13(17)16-11-7-10(3)5-6-12(11)20-4/h5-7,9,14H,8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeySOTZCZNCICVLPR-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.78
Rot. Bonds7

About 2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid

2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 105354217) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID105354217
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCOc1ccc(C)cc1NC(=O)CSC(C(=O)O)C(C)C
InChIInChI=1S/C15H21NO4S/c1-9(2)14(15(18)19)21-8-13(17)16-11-7-10(3)5-6-12(11)20-4/h5-7,9,14H,8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeySOTZCZNCICVLPR-UHFFFAOYSA-N
XLogP2.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1447930
2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468608
2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385235
2-(3-amino-2-methylpropyl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 66224988
N-(2-methoxy-5-methylphenyl)-2-propan-2-yloxyacetamide
CID 47410584
2-(3,4-dimethylphenyl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 2708523
N-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-2-methylpropanamide
CID 50875904
N,N'-bis(2-methoxy-5-methylphenyl)pentanediamide
CID 5142107
N-(5-amino-2-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide
CID 107748768
2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 105352698
2-[[(2-methoxy-5-methylphenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65219817
N-(2,5-dimethylphenyl)-2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639859

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 105354217) is 2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is COc1ccc(C)cc1NC(=O)CSC(C(=O)O)C(C)C.
What is the InChIKey of 2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is SOTZCZNCICVLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-9(2)14(15(18)19)21-8-13(17)16-11-7-10(3)5-6-12(11)20-4/h5-7,9,14H,8H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105354217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).