tert-butyl 2-amino-3-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]propanoate

C20H27NO4 — CID 56984836

IUPACtert-butyl 2-amino-3-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]propanoate
SMILESC=CCc1c(OCC(N)C(=O)OC(C)(C)C)ccc2c1CCCC2=O
InChIInChI=1S/C20H27NO4/c1-5-7-15-13-8-6-9-17(22)14(13)10-11-18(15)24-12-16(21)19(23)25-20(2,3)4/h5,10-11,16H,1,6-9,12,21H2,2-4H3
InChIKeyLGLHKGHMMZZVES-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.98
Rot. Bonds6

About tert-butyl 2-amino-3-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]propanoate

tert-butyl 2-amino-3-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]propanoate (PubChem CID 56984836) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl 2-amino-3-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]propanoate
PubChem CID56984836
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nametert-butyl 2-amino-3-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]propanoate
SMILESC=CCc1c(OCC(N)C(=O)OC(C)(C)C)ccc2c1CCCC2=O
InChIInChI=1S/C20H27NO4/c1-5-7-15-13-8-6-9-17(22)14(13)10-11-18(15)24-12-16(21)19(23)25-20(2,3)4/h5,10-11,16H,1,6-9,12,21H2,2-4H3
InChIKeyLGLHKGHMMZZVES-UHFFFAOYSA-N
XLogP2.98
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-amino-3-oxo-3-(4-phenylmethoxyphenyl)propanoate
CID 11975020
benzyl 2-[(2S)-2-aminopropanoyl]oxybenzoate
CID 68898523
Tert-butyl 2-(2-amino-4-methylpentanoyl)oxy-5-(2,4-difluorophenyl)benzoate
CID 68268543
Methyl 3-(2-aminoethoxy)-8-fluoronaphthalene-2-carboxylate
CID 155363806
methyl 3-[(2R)-1-aminobutan-2-yl]oxy-8-fluoronaphthalene-2-carboxylate
CID 155730769
2-[2-(2-Aminoethoxy)-4-(3-fluoro-2-methylhexa-1,5-dien-3-yl)phenyl]-8-methylchromen-4-one
CID 163416382
3-(4-fluorophenyl)-4-oxo-4H-chromen-7-yl alaninate hydrobromide
CID 45927016
Methyl 3-(1-aminobutan-2-yloxy)-8-fluoronaphthalene-2-carboxylate
CID 175210625
Methyl 5-(2-aminoethoxy)-2'-fluoro-4'-methoxy-[1,1'-biphenyl]-3-carboxylate
CID 176453467
3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl alaninate hydrobromide
CID 3261585
(R)-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 2,6-diaminohexanoate dihydrobromide [M+H]+
CID 163070434
Methyl 2-amino-3-(4-oxochromen-6-yl)propanoate
CID 9860597

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]propanoate?
The IUPAC name of tert-butyl 2-amino-3-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]propanoate (CID 56984836) is tert-butyl 2-amino-3-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]propanoate?
The canonical SMILES for tert-butyl 2-amino-3-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]propanoate is C=CCc1c(OCC(N)C(=O)OC(C)(C)C)ccc2c1CCCC2=O.
What is the InChIKey of tert-butyl 2-amino-3-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]propanoate?
The InChIKey is LGLHKGHMMZZVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-5-7-15-13-8-6-9-17(22)14(13)10-11-18(15)24-12-16(21)19(23)25-20(2,3)4/h5,10-11,16H,1,6-9,12,21H2,2-4H3.
What are the key properties of tert-butyl 2-amino-3-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]propanoate?
tert-butyl 2-amino-3-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]propanoate has a molecular weight of 345.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]propanoate is sourced from PubChem (CID 56984836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).