[2-(6-methoxynaphthalen-2-yl)propanoylamino]methyl methanesulfonate

C16H19NO5S — CID 18682703

IUPAC[2-(6-methoxynaphthalen-2-yl)propanoylamino]methyl methanesulfonate
SMILESCOc1ccc2cc(C(C)C(=O)NCOS(C)(=O)=O)ccc2c1
InChIInChI=1S/C16H19NO5S/c1-11(16(18)17-10-22-23(3,19)20)12-4-5-14-9-15(21-2)7-6-13(14)8-12/h4-9,11H,10H2,1-3H3,(H,17,18)
InChIKeyFXTZWPZKCPREJB-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.00
Rot. Bonds6

About [2-(6-methoxynaphthalen-2-yl)propanoylamino]methyl methanesulfonate

[2-(6-methoxynaphthalen-2-yl)propanoylamino]methyl methanesulfonate (PubChem CID 18682703) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is [2-(6-methoxynaphthalen-2-yl)propanoylamino]methyl methanesulfonate.

Molecular Properties

Compound Name[2-(6-methoxynaphthalen-2-yl)propanoylamino]methyl methanesulfonate
PubChem CID18682703
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name[2-(6-methoxynaphthalen-2-yl)propanoylamino]methyl methanesulfonate
SMILESCOc1ccc2cc(C(C)C(=O)NCOS(C)(=O)=O)ccc2c1
InChIInChI=1S/C16H19NO5S/c1-11(16(18)17-10-22-23(3,19)20)12-4-5-14-9-15(21-2)7-6-13(14)8-12/h4-9,11H,10H2,1-3H3,(H,17,18)
InChIKeyFXTZWPZKCPREJB-UHFFFAOYSA-N
XLogP2.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2-hydroxypropyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 110901591
(2S)-N-(2-methoxyethyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 9207324
disodium;(2S)-N-ethyl-2-(6-methoxynaphthalen-2-yl)propanamide;hydrogen phosphate
CID 70291925
N-[2-(ethylamino)ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 119505947
(2S)-N-hydroxy-2-(6-methoxynaphthalen-2-yl)propanamide
CID 92850098
3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 89099658
(2S)-2-(6-methoxynaphthalen-2-yl)-N-[(2R)-2-phenylpropyl]propanamide
CID 9427304
N-[2-(4-ethoxyphenoxy)ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 42917740
tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate
CID 118612061
(2R)-2-(6-methoxynaphthalen-2-yl)-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide
CID 39951625
(2R)-2-(6-methoxynaphthalen-2-yl)-N-[(1R)-1-(4-methoxyphenyl)propyl]propanamide
CID 39951624
(2R)-2-(6-methoxynaphthalen-2-yl)-N-[(2S)-pentan-2-yl]propanamide
CID 95247403

Frequently Asked Questions

What is the IUPAC name of [2-(6-methoxynaphthalen-2-yl)propanoylamino]methyl methanesulfonate?
The IUPAC name of [2-(6-methoxynaphthalen-2-yl)propanoylamino]methyl methanesulfonate (CID 18682703) is [2-(6-methoxynaphthalen-2-yl)propanoylamino]methyl methanesulfonate.
What is the SMILES notation for [2-(6-methoxynaphthalen-2-yl)propanoylamino]methyl methanesulfonate?
The canonical SMILES for [2-(6-methoxynaphthalen-2-yl)propanoylamino]methyl methanesulfonate is COc1ccc2cc(C(C)C(=O)NCOS(C)(=O)=O)ccc2c1.
What is the InChIKey of [2-(6-methoxynaphthalen-2-yl)propanoylamino]methyl methanesulfonate?
The InChIKey is FXTZWPZKCPREJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-11(16(18)17-10-22-23(3,19)20)12-4-5-14-9-15(21-2)7-6-13(14)8-12/h4-9,11H,10H2,1-3H3,(H,17,18).
What are the key properties of [2-(6-methoxynaphthalen-2-yl)propanoylamino]methyl methanesulfonate?
[2-(6-methoxynaphthalen-2-yl)propanoylamino]methyl methanesulfonate has a molecular weight of 337.40 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methoxynaphthalen-2-yl)propanoylamino]methyl methanesulfonate is sourced from PubChem (CID 18682703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).