tert-butyl 5-[[(Z)-4-(methylamino)-3-(methylideneamino)but-3-enyl]amino]-5-oxopentanoate

C15H27N3O3 — CID 129310317

IUPACtert-butyl 5-[[(Z)-4-(methylamino)-3-(methylideneamino)but-3-enyl]amino]-5-oxopentanoate
SMILESC=N/C(=C\NC)CCNC(=O)CCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O3/c1-15(2,3)21-14(20)8-6-7-13(19)18-10-9-12(17-5)11-16-4/h11,16H,5-10H2,1-4H3,(H,18,19)/b12-11-
InChIKeyUSMXWEOLMZQPET-QXMHVHEDSA-N
MW297.40 g/mol
LogP1.77
Rot. Bonds9

About tert-butyl 5-[[(Z)-4-(methylamino)-3-(methylideneamino)but-3-enyl]amino]-5-oxopentanoate

tert-butyl 5-[[(Z)-4-(methylamino)-3-(methylideneamino)but-3-enyl]amino]-5-oxopentanoate (PubChem CID 129310317) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl 5-[[(Z)-4-(methylamino)-3-(methylideneamino)but-3-enyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-[[(Z)-4-(methylamino)-3-(methylideneamino)but-3-enyl]amino]-5-oxopentanoate
PubChem CID129310317
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Nametert-butyl 5-[[(Z)-4-(methylamino)-3-(methylideneamino)but-3-enyl]amino]-5-oxopentanoate
SMILESC=N/C(=C\NC)CCNC(=O)CCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O3/c1-15(2,3)21-14(20)8-6-7-13(19)18-10-9-12(17-5)11-16-4/h11,16H,5-10H2,1-4H3,(H,18,19)/b12-11-
InChIKeyUSMXWEOLMZQPET-QXMHVHEDSA-N
XLogP1.77
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(ethylamino)-5-oxopentanoate
CID 145414661
tert-butyl 3-(hexanoylamino)propanoate
CID 23084068
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CID 106707309
ditert-butyl pentanedioate
CID 3016405
tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
CID 167312672
tert-butyl 14-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-14-oxotetradecanoate
CID 139593577
tert-butyl 5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoate
CID 156645994
tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate
CID 121333119
tert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate
CID 149247722
tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
CID 154932329
tert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate
CID 155322473
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(Z)-4-(methylamino)-3-(methylideneamino)but-3-enyl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl 5-[[(Z)-4-(methylamino)-3-(methylideneamino)but-3-enyl]amino]-5-oxopentanoate (CID 129310317) is tert-butyl 5-[[(Z)-4-(methylamino)-3-(methylideneamino)but-3-enyl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-[[(Z)-4-(methylamino)-3-(methylideneamino)but-3-enyl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-[[(Z)-4-(methylamino)-3-(methylideneamino)but-3-enyl]amino]-5-oxopentanoate is C=N/C(=C\NC)CCNC(=O)CCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[[(Z)-4-(methylamino)-3-(methylideneamino)but-3-enyl]amino]-5-oxopentanoate?
The InChIKey is USMXWEOLMZQPET-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-15(2,3)21-14(20)8-6-7-13(19)18-10-9-12(17-5)11-16-4/h11,16H,5-10H2,1-4H3,(H,18,19)/b12-11-.
What are the key properties of tert-butyl 5-[[(Z)-4-(methylamino)-3-(methylideneamino)but-3-enyl]amino]-5-oxopentanoate?
tert-butyl 5-[[(Z)-4-(methylamino)-3-(methylideneamino)but-3-enyl]amino]-5-oxopentanoate has a molecular weight of 297.40 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(Z)-4-(methylamino)-3-(methylideneamino)but-3-enyl]amino]-5-oxopentanoate is sourced from PubChem (CID 129310317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).