diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate

C27H41NO5 — CID 98052609

IUPACdiethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate
SMILESCCCCCCCCc1ccc2c(c1)CC[C@H](C(NC(C)=O)(C(=O)OCC)C(=O)OCC)C2
InChIInChI=1S/C27H41NO5/c1-5-8-9-10-11-12-13-21-14-15-23-19-24(17-16-22(23)18-21)27(28-20(4)29,25(30)32-6-2)26(31)33-7-3/h14-15,18,24H,5-13,16-17,19H2,1-4H3,(H,28,29)/t24-/m0/s1
InChIKeyUUIXORUKKVDZKH-DEOSSOPVSA-N
MW459.63 g/mol
LogP4.70
Rot. Bonds13

About diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate

diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate (PubChem CID 98052609) has the molecular formula C27H41NO5 and a molecular weight of 459.63 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate
PubChem CID98052609
Molecular FormulaC27H41NO5
Molecular Weight459.63 g/mol
Exact Mass459.30
IUPAC Namediethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate
SMILESCCCCCCCCc1ccc2c(c1)CC[C@H](C(NC(C)=O)(C(=O)OCC)C(=O)OCC)C2
InChIInChI=1S/C27H41NO5/c1-5-8-9-10-11-12-13-21-14-15-23-19-24(17-16-22(23)18-21)27(28-20(4)29,25(30)32-6-2)26(31)33-7-3/h14-15,18,24H,5-13,16-17,19H2,1-4H3,(H,28,29)/t24-/m0/s1
InChIKeyUUIXORUKKVDZKH-DEOSSOPVSA-N
XLogP4.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate with MolForge

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Launch Full Analysis

Related Compounds

N-[1,3-dihydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propan-2-yl]acetamide
CID 98052612
[(2S)-2-amino-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate
CID 25192006
[2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium
CID 70846424
(2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol
CID 71098235
2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol
CID 25018299
2-[(6R,8aR)-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
CID 20808644
2-[(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propane-1,3-diol
CID 67046349
ethyl 5-(7-amino-5,6,7,8-tetrahydronaphthalen-2-yl)pentanoate
CID 57146036
N-[1-hydroxy-2-(hydroxymethyl)-3-(2-hydroxy-5-octyl-2,3-dihydro-1H-inden-1-yl)propan-2-yl]acetamide
CID 67247921
6-heptyl-2-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 22384930
3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
CID 67541706
6-heptyl-2-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 22383065

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate (CID 98052609) is diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate is CCCCCCCCc1ccc2c(c1)CC[C@H](C(NC(C)=O)(C(=O)OCC)C(=O)OCC)C2.
What is the InChIKey of diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate?
The InChIKey is UUIXORUKKVDZKH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H41NO5/c1-5-8-9-10-11-12-13-21-14-15-23-19-24(17-16-22(23)18-21)27(28-20(4)29,25(30)32-6-2)26(31)33-7-3/h14-15,18,24H,5-13,16-17,19H2,1-4H3,(H,28,29)/t24-/m0/s1.
What are the key properties of diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate?
diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate has a molecular weight of 459.63 g/mol, XLogP of 4.70, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate is sourced from PubChem (CID 98052609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).