tert-butyl 4-[[(2E)-2-ethenylpenta-2,4-dienoxy]carbonylamino]-2-methyl-4-sulfanylbutanoate

C17H27NO4S — CID 164563423

IUPACtert-butyl 4-[[(2E)-2-ethenylpenta-2,4-dienoxy]carbonylamino]-2-methyl-4-sulfanylbutanoate
SMILESC=C/C=C(\C=C)COC(=O)NC(S)CC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4S/c1-7-9-13(8-2)11-21-16(20)18-14(23)10-12(3)15(19)22-17(4,5)6/h7-9,12,14,23H,1-2,10-11H2,3-6H3,(H,18,20)/b13-9+
InChIKeyHPRDNYISQGWOFP-UKTHLTGXSA-N
MW341.47 g/mol
LogP3.63
Rot. Bonds8

About tert-butyl 4-[[(2E)-2-ethenylpenta-2,4-dienoxy]carbonylamino]-2-methyl-4-sulfanylbutanoate

tert-butyl 4-[[(2E)-2-ethenylpenta-2,4-dienoxy]carbonylamino]-2-methyl-4-sulfanylbutanoate (PubChem CID 164563423) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is tert-butyl 4-[[(2E)-2-ethenylpenta-2,4-dienoxy]carbonylamino]-2-methyl-4-sulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-[[(2E)-2-ethenylpenta-2,4-dienoxy]carbonylamino]-2-methyl-4-sulfanylbutanoate
PubChem CID164563423
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Nametert-butyl 4-[[(2E)-2-ethenylpenta-2,4-dienoxy]carbonylamino]-2-methyl-4-sulfanylbutanoate
SMILESC=C/C=C(\C=C)COC(=O)NC(S)CC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4S/c1-7-9-13(8-2)11-21-16(20)18-14(23)10-12(3)15(19)22-17(4,5)6/h7-9,12,14,23H,1-2,10-11H2,3-6H3,(H,18,20)/b13-9+
InChIKeyHPRDNYISQGWOFP-UKTHLTGXSA-N
XLogP3.63
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid
CID 167257962
[(2E)-2-ethenylpenta-2,4-dienyl] N-methylcarbamate
CID 142074520
tert-butyl N-[(4Z)-4-ethenylhepta-4,6-dien-2-yl]carbamate;formic acid
CID 156652796
(2S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 175279447
[(2E)-2-ethenylpenta-2,4-dienyl] N-(propan-2-ylsulfamoyl)carbamate
CID 176960455
[(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate
CID 164591650
(2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid
CID 122216769
tert-butyl N-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamate;ethane
CID 177159912
5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid
CID 142538688
tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate
CID 85256183
[(Z)-2-ethenyl-4-hydroxybut-2-enyl] N-propan-2-ylcarbamate
CID 58805113
2-ethenylpenta-2,4-dienyl N-[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate
CID 123689007

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2E)-2-ethenylpenta-2,4-dienoxy]carbonylamino]-2-methyl-4-sulfanylbutanoate?
The IUPAC name of tert-butyl 4-[[(2E)-2-ethenylpenta-2,4-dienoxy]carbonylamino]-2-methyl-4-sulfanylbutanoate (CID 164563423) is tert-butyl 4-[[(2E)-2-ethenylpenta-2,4-dienoxy]carbonylamino]-2-methyl-4-sulfanylbutanoate.
What is the SMILES notation for tert-butyl 4-[[(2E)-2-ethenylpenta-2,4-dienoxy]carbonylamino]-2-methyl-4-sulfanylbutanoate?
The canonical SMILES for tert-butyl 4-[[(2E)-2-ethenylpenta-2,4-dienoxy]carbonylamino]-2-methyl-4-sulfanylbutanoate is C=C/C=C(\C=C)COC(=O)NC(S)CC(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[(2E)-2-ethenylpenta-2,4-dienoxy]carbonylamino]-2-methyl-4-sulfanylbutanoate?
The InChIKey is HPRDNYISQGWOFP-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-7-9-13(8-2)11-21-16(20)18-14(23)10-12(3)15(19)22-17(4,5)6/h7-9,12,14,23H,1-2,10-11H2,3-6H3,(H,18,20)/b13-9+.
What are the key properties of tert-butyl 4-[[(2E)-2-ethenylpenta-2,4-dienoxy]carbonylamino]-2-methyl-4-sulfanylbutanoate?
tert-butyl 4-[[(2E)-2-ethenylpenta-2,4-dienoxy]carbonylamino]-2-methyl-4-sulfanylbutanoate has a molecular weight of 341.47 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2E)-2-ethenylpenta-2,4-dienoxy]carbonylamino]-2-methyl-4-sulfanylbutanoate is sourced from PubChem (CID 164563423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).