methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(4-methylsulfanylphenoxy)propanoate

C24H31NO6S — CID 18626019

IUPACmethyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(4-methylsulfanylphenoxy)propanoate
SMILESCOC(=O)C(Cc1ccc(OCCNC(=O)OC(C)(C)C)cc1)Oc1ccc(SC)cc1
InChIInChI=1S/C24H31NO6S/c1-24(2,3)31-23(27)25-14-15-29-18-8-6-17(7-9-18)16-21(22(26)28-4)30-19-10-12-20(32-5)13-11-19/h6-13,21H,14-16H2,1-5H3,(H,25,27)
InChIKeyWNMBMCSTBRDTLO-UHFFFAOYSA-N
MW461.58 g/mol
LogP4.48
Rot. Bonds10

About methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(4-methylsulfanylphenoxy)propanoate

methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(4-methylsulfanylphenoxy)propanoate (PubChem CID 18626019) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(4-methylsulfanylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(4-methylsulfanylphenoxy)propanoate
PubChem CID18626019
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Namemethyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(4-methylsulfanylphenoxy)propanoate
SMILESCOC(=O)C(Cc1ccc(OCCNC(=O)OC(C)(C)C)cc1)Oc1ccc(SC)cc1
InChIInChI=1S/C24H31NO6S/c1-24(2,3)31-23(27)25-14-15-29-18-8-6-17(7-9-18)16-21(22(26)28-4)30-19-10-12-20(32-5)13-11-19/h6-13,21H,14-16H2,1-5H3,(H,25,27)
InChIKeyWNMBMCSTBRDTLO-UHFFFAOYSA-N
XLogP4.48
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-fluorophenoxy)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoate
CID 18625854
methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate
CID 15850730
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate
CID 87773813
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 171776922
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 177055235

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(4-methylsulfanylphenoxy)propanoate?
The IUPAC name of methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(4-methylsulfanylphenoxy)propanoate (CID 18626019) is methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(4-methylsulfanylphenoxy)propanoate.
What is the SMILES notation for methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(4-methylsulfanylphenoxy)propanoate?
The canonical SMILES for methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(4-methylsulfanylphenoxy)propanoate is COC(=O)C(Cc1ccc(OCCNC(=O)OC(C)(C)C)cc1)Oc1ccc(SC)cc1.
What is the InChIKey of methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(4-methylsulfanylphenoxy)propanoate?
The InChIKey is WNMBMCSTBRDTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6S/c1-24(2,3)31-23(27)25-14-15-29-18-8-6-17(7-9-18)16-21(22(26)28-4)30-19-10-12-20(32-5)13-11-19/h6-13,21H,14-16H2,1-5H3,(H,25,27).
What are the key properties of methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(4-methylsulfanylphenoxy)propanoate?
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(4-methylsulfanylphenoxy)propanoate has a molecular weight of 461.58 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(4-methylsulfanylphenoxy)propanoate is sourced from PubChem (CID 18626019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).