methyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate

C16H21NO4S — CID 95304839

IUPACmethyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)[C@@H]1CCCO1)c1ccc(SC)cc1
InChIInChI=1S/C16H21NO4S/c1-20-15(18)10-13(11-5-7-12(22-2)8-6-11)17-16(19)14-4-3-9-21-14/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,17,19)/t13-,14+/m1/s1
InChIKeyGSEQWTQLFJLCIR-KGLIPLIRSA-N
MW323.41 g/mol
LogP2.31
Rot. Bonds6

About methyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate

methyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate (PubChem CID 95304839) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is methyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate
PubChem CID95304839
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Namemethyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)[C@@H]1CCCO1)c1ccc(SC)cc1
InChIInChI=1S/C16H21NO4S/c1-20-15(18)10-13(11-5-7-12(22-2)8-6-11)17-16(19)14-4-3-9-21-14/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,17,19)/t13-,14+/m1/s1
InChIKeyGSEQWTQLFJLCIR-KGLIPLIRSA-N
XLogP2.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate
CID 94016796
(2R)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]oxolane-2-carboxamide
CID 38920001
cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11893366
cis-(1S,2R)-2-[[(1R)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11893368
propan-2-yl 3-(oxolane-2-carbonylamino)-3-phenylpropanoate
CID 43048320
methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
CID 119318306
(2R)-N-[(1S)-1-(4-ethoxyphenyl)-2-methoxyethyl]oxolane-2-carboxamide
CID 124881098
N-[2-(4-methylsulfanylphenyl)ethyl]oxolane-2-carboxamide
CID 110790566
N-[(1S)-2-amino-1-phenylethyl]oxolane-2-carboxamide
CID 57091313
N-(2-amino-1-phenylethyl)oxolane-2-carboxamide
CID 55242926
methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 51256962
methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 57084051

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate (CID 95304839) is methyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate is COC(=O)C[C@@H](NC(=O)[C@@H]1CCCO1)c1ccc(SC)cc1.
What is the InChIKey of methyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate?
The InChIKey is GSEQWTQLFJLCIR-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-20-15(18)10-13(11-5-7-12(22-2)8-6-11)17-16(19)14-4-3-9-21-14/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,17,19)/t13-,14+/m1/s1.
What are the key properties of methyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate?
methyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate has a molecular weight of 323.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate is sourced from PubChem (CID 95304839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).