tert-butyl N-[3-[3-[[(E)-3-methylpent-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate

C17H31N3O4 — CID 108921726

IUPACtert-butyl N-[3-[3-[[(E)-3-methylpent-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate
SMILESCC/C(C)=C/C(=O)NCCCNC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O4/c1-6-13(2)12-15(22)19-10-7-9-18-14(21)8-11-20-16(23)24-17(3,4)5/h12H,6-11H2,1-5H3,(H,18,21)(H,19,22)(H,20,23)/b13-12+
InChIKeyYVUVSKUOMNFMCT-OUKQBFOZSA-N
MW341.45 g/mol
LogP1.88
Rot. Bonds9

About tert-butyl N-[3-[3-[[(E)-3-methylpent-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[[(E)-3-methylpent-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate (PubChem CID 108921726) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[(E)-3-methylpent-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[(E)-3-methylpent-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate
PubChem CID108921726
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Nametert-butyl N-[3-[3-[[(E)-3-methylpent-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate
SMILESCC/C(C)=C/C(=O)NCCCNC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O4/c1-6-13(2)12-15(22)19-10-7-9-18-14(21)8-11-20-16(23)24-17(3,4)5/h12H,6-11H2,1-5H3,(H,18,21)(H,19,22)(H,20,23)/b13-12+
InChIKeyYVUVSKUOMNFMCT-OUKQBFOZSA-N
XLogP1.88
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[3-[[(E)-3-cyclopropylbut-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921729
tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate
CID 10875262
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
tert-butyl N-[4-(ethylamino)-4-oxobutyl]carbamate
CID 11138962
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate
CID 163381103
tert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate
CID 141218784
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
tert-butyl N-[2-(butanoylamino)ethyl]carbamate
CID 88931890
tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate
CID 15830736

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[(E)-3-methylpent-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[(E)-3-methylpent-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate (CID 108921726) is tert-butyl N-[3-[3-[[(E)-3-methylpent-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[(E)-3-methylpent-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[(E)-3-methylpent-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate is CC/C(C)=C/C(=O)NCCCNC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[3-[[(E)-3-methylpent-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate?
The InChIKey is YVUVSKUOMNFMCT-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-6-13(2)12-15(22)19-10-7-9-18-14(21)8-11-20-16(23)24-17(3,4)5/h12H,6-11H2,1-5H3,(H,18,21)(H,19,22)(H,20,23)/b13-12+.
What are the key properties of tert-butyl N-[3-[3-[[(E)-3-methylpent-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[[(E)-3-methylpent-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate has a molecular weight of 341.45 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[[(E)-3-methylpent-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).