methyl (2R)-2-acetamido-3-(5,6,7,8-tetrahydroquinolin-8-ylmethylsulfanyl)propanoate

C16H22N2O3S — CID 167935371

IUPACmethyl (2R)-2-acetamido-3-(5,6,7,8-tetrahydroquinolin-8-ylmethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSCC1CCCc2cccnc21)NC(C)=O
InChIInChI=1S/C16H22N2O3S/c1-11(19)18-14(16(20)21-2)10-22-9-13-6-3-5-12-7-4-8-17-15(12)13/h4,7-8,13-14H,3,5-6,9-10H2,1-2H3,(H,18,19)/t13?,14-/m0/s1
InChIKeyGTMSWACWKARJQX-KZUDCZAMSA-N
MW322.43 g/mol
LogP1.91
Rot. Bonds6

About methyl (2R)-2-acetamido-3-(5,6,7,8-tetrahydroquinolin-8-ylmethylsulfanyl)propanoate

methyl (2R)-2-acetamido-3-(5,6,7,8-tetrahydroquinolin-8-ylmethylsulfanyl)propanoate (PubChem CID 167935371) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-(5,6,7,8-tetrahydroquinolin-8-ylmethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-(5,6,7,8-tetrahydroquinolin-8-ylmethylsulfanyl)propanoate
PubChem CID167935371
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Namemethyl (2R)-2-acetamido-3-(5,6,7,8-tetrahydroquinolin-8-ylmethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSCC1CCCc2cccnc21)NC(C)=O
InChIInChI=1S/C16H22N2O3S/c1-11(19)18-14(16(20)21-2)10-22-9-13-6-3-5-12-7-4-8-17-15(12)13/h4,7-8,13-14H,3,5-6,9-10H2,1-2H3,(H,18,19)/t13?,14-/m0/s1
InChIKeyGTMSWACWKARJQX-KZUDCZAMSA-N
XLogP1.91
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-acetamido-3-(5,6,7,8-tetrahydroquinolin-8-ylmethylsulfanyl)propanoate with MolForge

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Related Compounds

2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)acetamide
CID 141070718
2-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]acetaldehyde
CID 93476901
5,6,7,8-tetrahydroquinolin-8-ylmethylhydrazine
CID 105220811
(8S)-5,6,7,8-tetrahydroquinolin-8-amine
CID 12031071
N-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]propanamide
CID 165447452
methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate
CID 59471171
3-(5,6,7,8-tetrahydroquinolin-8-yl)butanoic acid
CID 81009137
3-methoxy-1-(5,6,7,8-tetrahydroquinolin-8-yl)propan-1-one
CID 79745653
3-(5,6,7,8-tetrahydroquinolin-8-yl)propan-1-amine
CID 19851779
3-amino-2-methyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one
CID 116612266
2-(5,6,7,8-tetrahydroquinolin-8-ylamino)oxyacetamide
CID 112672973
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate
CID 69157433

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-(5,6,7,8-tetrahydroquinolin-8-ylmethylsulfanyl)propanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-(5,6,7,8-tetrahydroquinolin-8-ylmethylsulfanyl)propanoate (CID 167935371) is methyl (2R)-2-acetamido-3-(5,6,7,8-tetrahydroquinolin-8-ylmethylsulfanyl)propanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-(5,6,7,8-tetrahydroquinolin-8-ylmethylsulfanyl)propanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-(5,6,7,8-tetrahydroquinolin-8-ylmethylsulfanyl)propanoate is COC(=O)[C@H](CSCC1CCCc2cccnc21)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-(5,6,7,8-tetrahydroquinolin-8-ylmethylsulfanyl)propanoate?
The InChIKey is GTMSWACWKARJQX-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-11(19)18-14(16(20)21-2)10-22-9-13-6-3-5-12-7-4-8-17-15(12)13/h4,7-8,13-14H,3,5-6,9-10H2,1-2H3,(H,18,19)/t13?,14-/m0/s1.
What are the key properties of methyl (2R)-2-acetamido-3-(5,6,7,8-tetrahydroquinolin-8-ylmethylsulfanyl)propanoate?
methyl (2R)-2-acetamido-3-(5,6,7,8-tetrahydroquinolin-8-ylmethylsulfanyl)propanoate has a molecular weight of 322.43 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-(5,6,7,8-tetrahydroquinolin-8-ylmethylsulfanyl)propanoate is sourced from PubChem (CID 167935371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).