(1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C17H23NO5 — CID 124671777

IUPAC(1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCOc1ccc2c(c1)CC[C@](C(=O)O)(C(=O)OC(C)(C)C)[C@@H]2N
InChIInChI=1S/C17H23NO5/c1-16(2,3)23-15(21)17(14(19)20)8-7-10-9-11(22-4)5-6-12(10)13(17)18/h5-6,9,13H,7-8,18H2,1-4H3,(H,19,20)/t13-,17+/m1/s1
InChIKeyFFLXROYOZQVGAZ-DYVFJYSZSA-N
MW321.37 g/mol
LogP2.05
Rot. Bonds3

About (1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid

(1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 124671777) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is (1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID124671777
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name(1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCOc1ccc2c(c1)CC[C@](C(=O)O)(C(=O)OC(C)(C)C)[C@@H]2N
InChIInChI=1S/C17H23NO5/c1-16(2,3)23-15(21)17(14(19)20)8-7-10-9-11(22-4)5-6-12(10)13(17)18/h5-6,9,13H,7-8,18H2,1-4H3,(H,19,20)/t13-,17+/m1/s1
InChIKeyFFLXROYOZQVGAZ-DYVFJYSZSA-N
XLogP2.05
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroindene-2-carboxylic acid
CID 118703190
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757
2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid
CID 23883076
methyl 6,13-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate
CID 83985276
(2S)-2-[(1S)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid;(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 160877367
6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 103718921
(4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate
CID 9437111
(5-methoxy-2,3-dihydro-1H-inden-1-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 144554389
6-methoxy-1,2,3,4-tetrahydronaphthalene-1-sulfonamide
CID 115000583
tert-butyl 4-amino-3-(3-methoxyphenyl)bicyclo[2.2.2]octane-1-carboxylate
CID 176682722
methyl 1-amino-5-methoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 115032558
1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 110314223

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of (1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 124671777) is (1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for (1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid is COc1ccc2c(c1)CC[C@](C(=O)O)(C(=O)OC(C)(C)C)[C@@H]2N.
What is the InChIKey of (1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is FFLXROYOZQVGAZ-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H23NO5/c1-16(2,3)23-15(21)17(14(19)20)8-7-10-9-11(22-4)5-6-12(10)13(17)18/h5-6,9,13H,7-8,18H2,1-4H3,(H,19,20)/t13-,17+/m1/s1.
What are the key properties of (1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
(1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 124671777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).