ethyl 3-[(4-methoxyphenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H25NO5S2 — CID 135013368

IUPACethyl 3-[(4-methoxyphenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(CSSc1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO5S2/c1-6-22-15(19)14(18-16(20)23-17(2,3)4)11-24-25-13-9-7-12(21-5)8-10-13/h7-10,14H,6,11H2,1-5H3,(H,18,20)
InChIKeyGQPDYRABSCMTTQ-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.89
Rot. Bonds8

About ethyl 3-[(4-methoxyphenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 3-[(4-methoxyphenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 135013368) has the molecular formula C17H25NO5S2 and a molecular weight of 387.52 g/mol. Its IUPAC name is ethyl 3-[(4-methoxyphenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-methoxyphenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID135013368
Molecular FormulaC17H25NO5S2
Molecular Weight387.52 g/mol
Exact Mass387.12
IUPAC Nameethyl 3-[(4-methoxyphenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(CSSc1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO5S2/c1-6-22-15(19)14(18-16(20)23-17(2,3)4)11-24-25-13-9-7-12(21-5)8-10-13/h7-10,14H,6,11H2,1-5H3,(H,18,20)
InChIKeyGQPDYRABSCMTTQ-UHFFFAOYSA-N
XLogP3.89
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[(3-methoxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid
CID 70685846
(2R)-3-[(4-methoxyphenyl)disulfanyl]-2-(oxaloamino)propanoic acid
CID 70685847
N-boc-alanine phenylester
CID 54103622
tert-butyl N-[2-[4-(pentafluoro-lambda6-sulfanyl)phenoxy]ethyl]carbamate
CID 142503878
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 102366899
Methyl 4-(4-methoxyphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134953050
methyl (2R)-3-[(E)-2-(4-methoxyphenyl)ethenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 176422582
methyl (2R)-3-[(Z)-2-(4-methoxyphenyl)ethenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 176422583
[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(phenoxycarbonylamino)propanoate
CID 10639191
[4-[methoxysulfonyloxy(dimethyl)-lambda4-sulfanyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 13818935
Ethyl 2-(phenoxycarbonylamino)propanoate
CID 14420079
ethyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate
CID 14420103

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methoxyphenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-[(4-methoxyphenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 135013368) is ethyl 3-[(4-methoxyphenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-[(4-methoxyphenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-[(4-methoxyphenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C(CSSc1ccc(OC)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[(4-methoxyphenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is GQPDYRABSCMTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S2/c1-6-22-15(19)14(18-16(20)23-17(2,3)4)11-24-25-13-9-7-12(21-5)8-10-13/h7-10,14H,6,11H2,1-5H3,(H,18,20).
What are the key properties of ethyl 3-[(4-methoxyphenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 3-[(4-methoxyphenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 387.52 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methoxyphenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 135013368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).