methyl (2S)-2-amino-3-[4-(2-phenylmethoxyphenyl)cyclohexyl]oxypropanoate;sulfane;hydrochloride

C23H32ClNO4S — CID 165109762

IUPACmethyl (2S)-2-amino-3-[4-(2-phenylmethoxyphenyl)cyclohexyl]oxypropanoate;sulfane;hydrochloride
SMILESCOC(=O)[C@@H](N)COC1CCC(c2ccccc2OCc2ccccc2)CC1.Cl.S
InChIInChI=1S/C23H29NO4.ClH.H2S/c1-26-23(25)21(24)16-27-19-13-11-18(12-14-19)20-9-5-6-10-22(20)28-15-17-7-3-2-4-8-17;;/h2-10,18-19,21H,11-16,24H2,1H3;1H;1H2/t18?,19?,21-;;/m0../s1
InChIKeyOQGRUMQIYTVQRL-YVLHTASCSA-N
MW454.03 g/mol
LogP4.34
Rot. Bonds8

About methyl (2S)-2-amino-3-[4-(2-phenylmethoxyphenyl)cyclohexyl]oxypropanoate;sulfane;hydrochloride

methyl (2S)-2-amino-3-[4-(2-phenylmethoxyphenyl)cyclohexyl]oxypropanoate;sulfane;hydrochloride (PubChem CID 165109762) has the molecular formula C23H32ClNO4S and a molecular weight of 454.03 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-(2-phenylmethoxyphenyl)cyclohexyl]oxypropanoate;sulfane;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-(2-phenylmethoxyphenyl)cyclohexyl]oxypropanoate;sulfane;hydrochloride
PubChem CID165109762
Molecular FormulaC23H32ClNO4S
Molecular Weight454.03 g/mol
Exact Mass453.17
IUPAC Namemethyl (2S)-2-amino-3-[4-(2-phenylmethoxyphenyl)cyclohexyl]oxypropanoate;sulfane;hydrochloride
SMILESCOC(=O)[C@@H](N)COC1CCC(c2ccccc2OCc2ccccc2)CC1.Cl.S
InChIInChI=1S/C23H29NO4.ClH.H2S/c1-26-23(25)21(24)16-27-19-13-11-18(12-14-19)20-9-5-6-10-22(20)28-15-17-7-3-2-4-8-17;;/h2-10,18-19,21H,11-16,24H2,1H3;1H;1H2/t18?,19?,21-;;/m0../s1
InChIKeyOQGRUMQIYTVQRL-YVLHTASCSA-N
XLogP4.34
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.03
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-phenylmethoxyphenyl)cyclohexyl]oxymethyl pyrrolidine-1-carboxylate
CID 175767596
ethane;methane;4-(2-phenylmethoxyphenyl)cyclohexan-1-ol
CID 163370228
methyl (2S)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 44630138
methyl (2R)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 119088438
methyl (2R)-3-cyclopentyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 169233072
2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844371
2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid
CID 166100449
methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate
CID 11990868
methyl 2-(2-phenylmethoxyphenyl)propanoate
CID 54327103
cis-(1S,3S)-3-(methylsulfamoyl)-1-[[3-(2-phenylmethoxyphenyl)cyclobutyl]oxymethyl]cyclopentane-1-carboxamide
CID 172613324
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2S)-2-amino-3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]propanoate;hydrochloride
CID 173105061

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-(2-phenylmethoxyphenyl)cyclohexyl]oxypropanoate;sulfane;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-[4-(2-phenylmethoxyphenyl)cyclohexyl]oxypropanoate;sulfane;hydrochloride (CID 165109762) is methyl (2S)-2-amino-3-[4-(2-phenylmethoxyphenyl)cyclohexyl]oxypropanoate;sulfane;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-(2-phenylmethoxyphenyl)cyclohexyl]oxypropanoate;sulfane;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-[4-(2-phenylmethoxyphenyl)cyclohexyl]oxypropanoate;sulfane;hydrochloride is COC(=O)[C@@H](N)COC1CCC(c2ccccc2OCc2ccccc2)CC1.Cl.S.
What is the InChIKey of methyl (2S)-2-amino-3-[4-(2-phenylmethoxyphenyl)cyclohexyl]oxypropanoate;sulfane;hydrochloride?
The InChIKey is OQGRUMQIYTVQRL-YVLHTASCSA-N. The full InChI is InChI=1S/C23H29NO4.ClH.H2S/c1-26-23(25)21(24)16-27-19-13-11-18(12-14-19)20-9-5-6-10-22(20)28-15-17-7-3-2-4-8-17;;/h2-10,18-19,21H,11-16,24H2,1H3;1H;1H2/t18?,19?,21-;;/m0../s1.
What are the key properties of methyl (2S)-2-amino-3-[4-(2-phenylmethoxyphenyl)cyclohexyl]oxypropanoate;sulfane;hydrochloride?
methyl (2S)-2-amino-3-[4-(2-phenylmethoxyphenyl)cyclohexyl]oxypropanoate;sulfane;hydrochloride has a molecular weight of 454.03 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-(2-phenylmethoxyphenyl)cyclohexyl]oxypropanoate;sulfane;hydrochloride is sourced from PubChem (CID 165109762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).