2-[methyl-[(1-sulfanylcyclohexyl)methyl]amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride

C24H34ClNO3S — CID 21136081

IUPAC2-[methyl-[(1-sulfanylcyclohexyl)methyl]amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCN(C)CC3(S)CCCCC3)ccc2c1.Cl
InChIInChI=1S/C24H33NO3S.ClH/c1-18(19-7-8-21-16-22(27-3)10-9-20(21)15-19)23(26)28-14-13-25(2)17-24(29)11-5-4-6-12-24;/h7-10,15-16,18,29H,4-6,11-14,17H2,1-3H3;1H/t18-;/m0./s1
InChIKeyAHXIZYDHXJLESP-FERBBOLQSA-N
MW452.06 g/mol
LogP5.48
Rot. Bonds8

About 2-[methyl-[(1-sulfanylcyclohexyl)methyl]amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride

2-[methyl-[(1-sulfanylcyclohexyl)methyl]amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride (PubChem CID 21136081) has the molecular formula C24H34ClNO3S and a molecular weight of 452.06 g/mol. Its IUPAC name is 2-[methyl-[(1-sulfanylcyclohexyl)methyl]amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride.

Molecular Properties

Compound Name2-[methyl-[(1-sulfanylcyclohexyl)methyl]amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride
PubChem CID21136081
Molecular FormulaC24H34ClNO3S
Molecular Weight452.06 g/mol
Exact Mass451.19
IUPAC Name2-[methyl-[(1-sulfanylcyclohexyl)methyl]amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCN(C)CC3(S)CCCCC3)ccc2c1.Cl
InChIInChI=1S/C24H33NO3S.ClH/c1-18(19-7-8-21-16-22(27-3)10-9-20(21)15-19)23(26)28-14-13-25(2)17-24(29)11-5-4-6-12-24;/h7-10,15-16,18,29H,4-6,11-14,17H2,1-3H3;1H/t18-;/m0./s1
InChIKeyAHXIZYDHXJLESP-FERBBOLQSA-N
XLogP5.48
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.06
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[methyl-[(1-sulfanylcyclohexyl)methyl]amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride with MolForge

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Related Compounds

2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
2-[hydroxy(oxido)amino]oxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 163127926
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853
N-cyclohexyl-2-(6-methoxynaphthalen-2-yl)-N-methylpropanamide
CID 74853038
2-chlorosulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 51351147
[4-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl]cyclohexyl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 164936733
2-(2-hydroxyethyldisulfanyl)ethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 87404087
2-(2-hydroxyethylsulfanyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 21075929
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(1-sulfanylcyclohexyl)methyl]amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?
The IUPAC name of 2-[methyl-[(1-sulfanylcyclohexyl)methyl]amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride (CID 21136081) is 2-[methyl-[(1-sulfanylcyclohexyl)methyl]amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride.
What is the SMILES notation for 2-[methyl-[(1-sulfanylcyclohexyl)methyl]amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?
The canonical SMILES for 2-[methyl-[(1-sulfanylcyclohexyl)methyl]amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride is COc1ccc2cc([C@H](C)C(=O)OCCN(C)CC3(S)CCCCC3)ccc2c1.Cl.
What is the InChIKey of 2-[methyl-[(1-sulfanylcyclohexyl)methyl]amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?
The InChIKey is AHXIZYDHXJLESP-FERBBOLQSA-N. The full InChI is InChI=1S/C24H33NO3S.ClH/c1-18(19-7-8-21-16-22(27-3)10-9-20(21)15-19)23(26)28-14-13-25(2)17-24(29)11-5-4-6-12-24;/h7-10,15-16,18,29H,4-6,11-14,17H2,1-3H3;1H/t18-;/m0./s1.
What are the key properties of 2-[methyl-[(1-sulfanylcyclohexyl)methyl]amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride?
2-[methyl-[(1-sulfanylcyclohexyl)methyl]amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride has a molecular weight of 452.06 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(1-sulfanylcyclohexyl)methyl]amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride is sourced from PubChem (CID 21136081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).