methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate

C12H15NO3S — CID 124506827

IUPACmethyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate
SMILESCOC(=O)[C@H](C)SCC(=O)Nc1ccccc1
InChIInChI=1S/C12H15NO3S/c1-9(12(15)16-2)17-8-11(14)13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyUUKNCJONEGOWRT-VIFPVBQESA-N
MW253.32 g/mol
LogP1.92
Rot. Bonds5

About methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate

methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate (PubChem CID 124506827) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate
PubChem CID124506827
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Namemethyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate
SMILESCOC(=O)[C@H](C)SCC(=O)Nc1ccccc1
InChIInChI=1S/C12H15NO3S/c1-9(12(15)16-2)17-8-11(14)13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyUUKNCJONEGOWRT-VIFPVBQESA-N
XLogP1.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 7731528
(2S)-2-(2-anilino-2-oxoethyl)sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 7731527
(2R)-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-phenylpropanamide
CID 7731462
methyl 2-[2-(3,3-diphenylpropylamino)-2-oxoethyl]sulfanylpropanoate
CID 78842695
2-methoxysulfanyl-N-phenylacetamide
CID 67646949
2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24706009
2-(2-anilino-2-oxoethyl)sulfanyl-N-(3,5-dichlorophenyl)propanamide
CID 44639776
(2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78776955
N-(4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)acetamide
CID 3359591
4-[[2-[(1S)-1-phenylethyl]sulfanylacetyl]amino]benzamide
CID 7509866
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78842724

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate (CID 124506827) is methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate is COC(=O)[C@H](C)SCC(=O)Nc1ccccc1.
What is the InChIKey of methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate?
The InChIKey is UUKNCJONEGOWRT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9(12(15)16-2)17-8-11(14)13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,14)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate?
methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate has a molecular weight of 253.32 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate is sourced from PubChem (CID 124506827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).