(2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid

C17H16O6 — CID 101352654

IUPAC(2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid
SMILESCOc1cc(C(=O)O[C@H](C(=O)O)[C@]2(C)CO2)c2ccccc2c1
InChIInChI=1S/C17H16O6/c1-17(9-22-17)14(15(18)19)23-16(20)13-8-11(21-2)7-10-5-3-4-6-12(10)13/h3-8,14H,9H2,1-2H3,(H,18,19)/t14-,17+/m1/s1
InChIKeyKIUUSXZJSWEMJC-PBHICJAKSA-N
MW316.31 g/mol
LogP2.25
Rot. Bonds5

About (2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid

(2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid (PubChem CID 101352654) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid
PubChem CID101352654
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name(2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid
SMILESCOc1cc(C(=O)O[C@H](C(=O)O)[C@]2(C)CO2)c2ccccc2c1
InChIInChI=1S/C17H16O6/c1-17(9-22-17)14(15(18)19)23-16(20)13-8-11(21-2)7-10-5-3-4-6-12(10)13/h3-8,14H,9H2,1-2H3,(H,18,19)/t14-,17+/m1/s1
InChIKeyKIUUSXZJSWEMJC-PBHICJAKSA-N
XLogP2.25
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 89150272
[(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 101441701
[(1S)-2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 4-fluoronaphthalene-1-carboxylate
CID 122191729
(3-methoxynaphthalen-1-yl)-(4-phenylphenyl)methanone
CID 169324752
[(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 23628897
[(1S)-2-[[(2R)-1-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 23628810
[(1S)-2-[[(1E)-2-ethoxy-1-[(5R)-5-(hydroxymethyl)pyrrolidin-2-ylidene]-2-oxoethyl]amino]-1-(2-methyloxiran-2-yl)-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 101080724
[(1S)-2-[[(1E)-1-[(5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-ylidene]-2-ethoxy-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 11735311
3-cyanatonaphthalene-1-carboxylic acid
CID 139949432
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 8707182
benzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate
CID 134971102
methyl 3-bromonaphthalene-1-carboxylate
CID 11311609

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid?
The IUPAC name of (2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid (CID 101352654) is (2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid.
What is the SMILES notation for (2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid?
The canonical SMILES for (2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid is COc1cc(C(=O)O[C@H](C(=O)O)[C@]2(C)CO2)c2ccccc2c1.
What is the InChIKey of (2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid?
The InChIKey is KIUUSXZJSWEMJC-PBHICJAKSA-N. The full InChI is InChI=1S/C17H16O6/c1-17(9-22-17)14(15(18)19)23-16(20)13-8-11(21-2)7-10-5-3-4-6-12(10)13/h3-8,14H,9H2,1-2H3,(H,18,19)/t14-,17+/m1/s1.
What are the key properties of (2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid?
(2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid has a molecular weight of 316.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid is sourced from PubChem (CID 101352654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).