[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate

C21H25NO4S — CID 8994932

IUPAC[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)[C@H](C)Sc1ccc(C)cc1
InChIInChI=1S/C21H25NO4S/c1-13-6-9-17(10-7-13)27-16(4)21(24)26-15(3)20(23)22-18-12-14(2)8-11-19(18)25-5/h6-12,15-16H,1-5H3,(H,22,23)/t15-,16+/m1/s1
InChIKeyUSECKOXBVGOLPN-CVEARBPZSA-N
MW387.50 g/mol
LogP4.36
Rot. Bonds7

About [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate

[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate (PubChem CID 8994932) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate
PubChem CID8994932
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)[C@H](C)Sc1ccc(C)cc1
InChIInChI=1S/C21H25NO4S/c1-13-6-9-17(10-7-13)27-16(4)21(24)26-15(3)20(23)22-18-12-14(2)8-11-19(18)25-5/h6-12,15-16H,1-5H3,(H,22,23)/t15-,16+/m1/s1
InChIKeyUSECKOXBVGOLPN-CVEARBPZSA-N
XLogP4.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate with MolForge

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Related Compounds

[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
CID 8994935
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate
CID 7806467
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenylsulfanylpropanamide
CID 26733753
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methylbutanoate
CID 46512010
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 8879304
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999004
(2S)-2-amino-N-(2-methoxy-5-methylphenyl)propanamide
CID 22690513
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 23914557
(2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)propanamide
CID 26539879
2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)propanamide
CID 24511206
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate
CID 8995060
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
CID 8994939

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate (CID 8994932) is [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate is COc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)[C@H](C)Sc1ccc(C)cc1.
What is the InChIKey of [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is USECKOXBVGOLPN-CVEARBPZSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-13-6-9-17(10-7-13)27-16(4)21(24)26-15(3)20(23)22-18-12-14(2)8-11-19(18)25-5/h6-12,15-16H,1-5H3,(H,22,23)/t15-,16+/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 387.50 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 8994932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).