tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate

C13H23NO3 — CID 85256183

IUPACtert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate
SMILESC=CC(=O)NC(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-7-11(15)14-10(8-9(2)3)12(16)17-13(4,5)6/h7,9-10H,1,8H2,2-6H3,(H,14,15)
InChIKeyJLTGBOLAGDUTPO-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.05
Rot. Bonds5

About tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate

tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate (PubChem CID 85256183) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate
PubChem CID85256183
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate
SMILESC=CC(=O)NC(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-7-11(15)14-10(8-9(2)3)12(16)17-13(4,5)6/h7,9-10H,1,8H2,2-6H3,(H,14,15)
InChIKeyJLTGBOLAGDUTPO-UHFFFAOYSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate
CID 88894718
tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate
CID 10753776
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879
tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate
CID 129080018
tert-butyl 2-(ethylamino)-4-methylpentanoate
CID 142936593
tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate
CID 86641982
tert-butyl (2S)-2-(methanesulfonamido)-4-methylpentanoate
CID 86641981
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
CID 11667830
2-(2-methylprop-2-enoyloxy)ethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 102110832
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111
[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate
CID 174639257

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate?
The IUPAC name of tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate (CID 85256183) is tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate.
What is the SMILES notation for tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate?
The canonical SMILES for tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate is C=CC(=O)NC(CC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate?
The InChIKey is JLTGBOLAGDUTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-7-11(15)14-10(8-9(2)3)12(16)17-13(4,5)6/h7,9-10H,1,8H2,2-6H3,(H,14,15).
What are the key properties of tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate?
tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate has a molecular weight of 241.33 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate is sourced from PubChem (CID 85256183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).