tert-butyl 2-[2-acetamidoethyl(prop-2-enoyl)amino]propanoate

C14H24N2O4 — CID 126831691

IUPACtert-butyl 2-[2-acetamidoethyl(prop-2-enoyl)amino]propanoate
SMILESC=CC(=O)N(CCNC(C)=O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O4/c1-7-12(18)16(9-8-15-11(3)17)10(2)13(19)20-14(4,5)6/h7,10H,1,8-9H2,2-6H3,(H,15,17)
InChIKeyVBJVUXMZYVKELD-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.87
Rot. Bonds6

About tert-butyl 2-[2-acetamidoethyl(prop-2-enoyl)amino]propanoate

tert-butyl 2-[2-acetamidoethyl(prop-2-enoyl)amino]propanoate (PubChem CID 126831691) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl 2-[2-acetamidoethyl(prop-2-enoyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-acetamidoethyl(prop-2-enoyl)amino]propanoate
PubChem CID126831691
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nametert-butyl 2-[2-acetamidoethyl(prop-2-enoyl)amino]propanoate
SMILESC=CC(=O)N(CCNC(C)=O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O4/c1-7-12(18)16(9-8-15-11(3)17)10(2)13(19)20-14(4,5)6/h7,10H,1,8-9H2,2-6H3,(H,15,17)
InChIKeyVBJVUXMZYVKELD-UHFFFAOYSA-N
XLogP0.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[2-acetamidoethyl-(4-ethoxy-3-nitrobenzoyl)amino]propanoate
CID 97348067
tert-butyl (2S)-2-[(2-fluoro-3-methylphenyl)methyl-prop-2-enoylamino]propanoate
CID 166419864
tert-butyl (2S)-2-[2-acetamidoethyl-[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]propanoate
CID 97348061
tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate
CID 80707260
tert-butyl (2S)-2-[cyclohexyl(prop-2-enoyl)amino]propanoate
CID 70370984
tert-butyl (2R)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoate
CID 81003713
ethane;N-[2-[methyl(propan-2-yl)amino]ethyl]acetamide
CID 163258584
tert-butyl 2-[bis(3-methylbutyl)amino]propanoate
CID 107870355
tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate
CID 134883962
(2S,3R)-N-(2-acetamidoethyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanamide
CID 114274672
tert-butyl (2S)-2-[formyl(hydroxy)amino]propanoate
CID 88706871
2-acetamidoethyl prop-2-enoate
CID 23089005

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-acetamidoethyl(prop-2-enoyl)amino]propanoate?
The IUPAC name of tert-butyl 2-[2-acetamidoethyl(prop-2-enoyl)amino]propanoate (CID 126831691) is tert-butyl 2-[2-acetamidoethyl(prop-2-enoyl)amino]propanoate.
What is the SMILES notation for tert-butyl 2-[2-acetamidoethyl(prop-2-enoyl)amino]propanoate?
The canonical SMILES for tert-butyl 2-[2-acetamidoethyl(prop-2-enoyl)amino]propanoate is C=CC(=O)N(CCNC(C)=O)C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-acetamidoethyl(prop-2-enoyl)amino]propanoate?
The InChIKey is VBJVUXMZYVKELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-7-12(18)16(9-8-15-11(3)17)10(2)13(19)20-14(4,5)6/h7,10H,1,8-9H2,2-6H3,(H,15,17).
What are the key properties of tert-butyl 2-[2-acetamidoethyl(prop-2-enoyl)amino]propanoate?
tert-butyl 2-[2-acetamidoethyl(prop-2-enoyl)amino]propanoate has a molecular weight of 284.36 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-acetamidoethyl(prop-2-enoyl)amino]propanoate is sourced from PubChem (CID 126831691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).