2-[[6-(ethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid

C17H25NO3S — CID 141135951

IUPAC2-[[6-(ethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCNC1CCc2cc(SC(C)(C)C(=O)O)c(OC)cc2C1
InChIInChI=1S/C17H25NO3S/c1-5-18-13-7-6-11-10-15(22-17(2,3)16(19)20)14(21-4)9-12(11)8-13/h9-10,13,18H,5-8H2,1-4H3,(H,19,20)
InChIKeyCTNRKUHBIYBONT-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.12
Rot. Bonds6

About 2-[[6-(ethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[6-(ethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 141135951) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-[[6-(ethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[6-(ethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID141135951
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name2-[[6-(ethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCNC1CCc2cc(SC(C)(C)C(=O)O)c(OC)cc2C1
InChIInChI=1S/C17H25NO3S/c1-5-18-13-7-6-11-10-15(22-17(2,3)16(19)20)14(21-4)9-12(11)8-13/h9-10,13,18H,5-8H2,1-4H3,(H,19,20)
InChIKeyCTNRKUHBIYBONT-UHFFFAOYSA-N
XLogP3.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[6-(ethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid with MolForge

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Related Compounds

N-butan-2-yl-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 20553539
2-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methylpropanoic acid
CID 116852188
4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,2-dimethylbutanoic acid
CID 122127288
N-ethyl-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 12924823
benzyl N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 11175233
2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]acetic acid
CID 13472347
methyl 3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate
CID 70363837
2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59693394
N-ethyl-6-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 169040576
N-tert-butyl-2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]acetamide
CID 115510654
(2S)-2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexanoic acid
CID 122044708
1-[2-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethylsulfanyl]-2-methylpropan-2-ol
CID 97326402

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(ethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[6-(ethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid (CID 141135951) is 2-[[6-(ethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[6-(ethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[6-(ethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid is CCNC1CCc2cc(SC(C)(C)C(=O)O)c(OC)cc2C1.
What is the InChIKey of 2-[[6-(ethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is CTNRKUHBIYBONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-5-18-13-7-6-11-10-15(22-17(2,3)16(19)20)14(21-4)9-12(11)8-13/h9-10,13,18H,5-8H2,1-4H3,(H,19,20).
What are the key properties of 2-[[6-(ethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[6-(ethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 323.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(ethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 141135951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).