[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-amino-2-hydroxyacetate

C21H28N2O3S — CID 146526991

IUPAC[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-amino-2-hydroxyacetate
SMILESCCCN(CCc1cccs1)[C@H]1CCc2c(cccc2OC(=O)C(N)O)C1
InChIInChI=1S/C21H28N2O3S/c1-2-11-23(12-10-17-6-4-13-27-17)16-8-9-18-15(14-16)5-3-7-19(18)26-21(25)20(22)24/h3-7,13,16,20,24H,2,8-12,14,22H2,1H3/t16-,20?/m0/s1
InChIKeyZITBGAXLIJTNOK-DJZRFWRSSA-N
MW388.53 g/mol
LogP2.74
Rot. Bonds8

About [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-amino-2-hydroxyacetate

[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-amino-2-hydroxyacetate (PubChem CID 146526991) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-amino-2-hydroxyacetate.

Molecular Properties

Compound Name[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-amino-2-hydroxyacetate
PubChem CID146526991
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-amino-2-hydroxyacetate
SMILESCCCN(CCc1cccs1)[C@H]1CCc2c(cccc2OC(=O)C(N)O)C1
InChIInChI=1S/C21H28N2O3S/c1-2-11-23(12-10-17-6-4-13-27-17)16-8-9-18-15(14-16)5-3-7-19(18)26-21(25)20(22)24/h3-7,13,16,20,24H,2,8-12,14,22H2,1H3/t16-,20?/m0/s1
InChIKeyZITBGAXLIJTNOK-DJZRFWRSSA-N
XLogP2.74
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] benzoate
CID 118668198
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate
CID 118668160
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate
CID 118668418
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3,4-diethylheptanoate
CID 118668125
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate
CID 118668185
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4,6,7,8-tetramethyldecanoate
CID 118668416
[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-benzamidobutanoate
CID 175230911
hexadecanoyl chloride;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] octadecanoate
CID 158128317
[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[18-(ethylamino)-18-oxooctadecanoyl]amino]propanoate
CID 170427764
[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-[[2,4-dimethyl-5-oxo-5-(propylamino)pentanoyl]amino]acetate
CID 167050314
[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[12-(tert-butylamino)-12-oxododecanoyl]amino]propanoate
CID 170428134
5-methoxy-N-(2-thiophen-2-ylethyl)-N-(3,3,3-trideuteriopropyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 71752120

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-amino-2-hydroxyacetate?
The IUPAC name of [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-amino-2-hydroxyacetate (CID 146526991) is [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-amino-2-hydroxyacetate.
What is the SMILES notation for [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-amino-2-hydroxyacetate?
The canonical SMILES for [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-amino-2-hydroxyacetate is CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2OC(=O)C(N)O)C1.
What is the InChIKey of [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-amino-2-hydroxyacetate?
The InChIKey is ZITBGAXLIJTNOK-DJZRFWRSSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-2-11-23(12-10-17-6-4-13-27-17)16-8-9-18-15(14-16)5-3-7-19(18)26-21(25)20(22)24/h3-7,13,16,20,24H,2,8-12,14,22H2,1H3/t16-,20?/m0/s1.
What are the key properties of [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-amino-2-hydroxyacetate?
[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-amino-2-hydroxyacetate has a molecular weight of 388.53 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-amino-2-hydroxyacetate is sourced from PubChem (CID 146526991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).