[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate

C19H27NO5S — CID 8746821

IUPAC[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C19H27NO5S/c1-3-4-11-26(23,24)20-14(2)19(22)25-13-18(21)17-10-9-15-7-5-6-8-16(15)12-17/h9-10,12,14,20H,3-8,11,13H2,1-2H3/t14-/m0/s1
InChIKeyUIKCIJBXSJYLJS-AWEZNQCLSA-N
MW381.49 g/mol
LogP2.40
Rot. Bonds9

About [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate (PubChem CID 8746821) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate
PubChem CID8746821
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C19H27NO5S/c1-3-4-11-26(23,24)20-14(2)19(22)25-13-18(21)17-10-9-15-7-5-6-8-16(15)12-17/h9-10,12,14,20H,3-8,11,13H2,1-2H3/t14-/m0/s1
InChIKeyUIKCIJBXSJYLJS-AWEZNQCLSA-N
XLogP2.40
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate with MolForge

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Related Compounds

2-butoxy-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 43801226
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7564059
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570866
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]propanoate
CID 39905970
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752869
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572872
1-(5,6,7,8-tetrahydronaphthalen-2-yl)nonan-1-one
CID 65449682
1-(2,3-dihydro-1H-inden-5-yl)-2-propan-2-yloxyethanone
CID 43798834
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-propan-2-yloxybenzoate
CID 7210443
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate
CID 7587823
1-(2,3-dihydro-1H-inden-5-yl)-2-(4-methylpentoxy)ethanone
CID 43800532
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate
CID 8744573

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate?
The IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate (CID 8746821) is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate.
What is the SMILES notation for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate?
The canonical SMILES for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate is CCCCS(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate?
The InChIKey is UIKCIJBXSJYLJS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-3-4-11-26(23,24)20-14(2)19(22)25-13-18(21)17-10-9-15-7-5-6-8-16(15)12-17/h9-10,12,14,20H,3-8,11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate?
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate has a molecular weight of 381.49 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate is sourced from PubChem (CID 8746821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).