tert-butyl (2S)-3-methyl-2-[(4-oxo-4-propan-2-yloxybut-2-enyl)amino]butanoate

C16H29NO4 — CID 54393194

IUPACtert-butyl (2S)-3-methyl-2-[(4-oxo-4-propan-2-yloxybut-2-enyl)amino]butanoate
SMILESCC(C)OC(=O)C=CCN[C@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H29NO4/c1-11(2)14(15(19)21-16(5,6)7)17-10-8-9-13(18)20-12(3)4/h8-9,11-12,14,17H,10H2,1-7H3/t14-/m0/s1
InChIKeyVICZTDBRCFIQDI-AWEZNQCLSA-N
MW299.41 g/mol
LogP2.45
Rot. Bonds7

About tert-butyl (2S)-3-methyl-2-[(4-oxo-4-propan-2-yloxybut-2-enyl)amino]butanoate

tert-butyl (2S)-3-methyl-2-[(4-oxo-4-propan-2-yloxybut-2-enyl)amino]butanoate (PubChem CID 54393194) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[(4-oxo-4-propan-2-yloxybut-2-enyl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[(4-oxo-4-propan-2-yloxybut-2-enyl)amino]butanoate
PubChem CID54393194
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nametert-butyl (2S)-3-methyl-2-[(4-oxo-4-propan-2-yloxybut-2-enyl)amino]butanoate
SMILESCC(C)OC(=O)C=CCN[C@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H29NO4/c1-11(2)14(15(19)21-16(5,6)7)17-10-8-9-13(18)20-12(3)4/h8-9,11-12,14,17H,10H2,1-7H3/t14-/m0/s1
InChIKeyVICZTDBRCFIQDI-AWEZNQCLSA-N
XLogP2.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[(4-ethoxy-4-oxobut-2-enyl)amino]-3-methylbutanoate
CID 54131242
tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate
CID 113331474
tert-butyl (2R)-2-[[4-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoxy]-4-oxobut-2-enyl]amino]-3-methylbutanoate
CID 54421856
tert-butyl (2R)-2-[[4-[3-[2-(imidazol-1-ylmethyl)phenyl]prop-2-enoxy]-4-oxobut-2-enyl]amino]-3-methylbutanoate
CID 54343878
tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate
CID 21309732
tert-butyl (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride
CID 131886716
tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 71918080
2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid
CID 173252164
ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate
CID 131747476
methyl 2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutanoate
CID 81430677
(2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]propanoyl]amino]butanoic acid
CID 101260190
tert-butyl (2R)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 113331473

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[(4-oxo-4-propan-2-yloxybut-2-enyl)amino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[(4-oxo-4-propan-2-yloxybut-2-enyl)amino]butanoate (CID 54393194) is tert-butyl (2S)-3-methyl-2-[(4-oxo-4-propan-2-yloxybut-2-enyl)amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[(4-oxo-4-propan-2-yloxybut-2-enyl)amino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[(4-oxo-4-propan-2-yloxybut-2-enyl)amino]butanoate is CC(C)OC(=O)C=CCN[C@H](C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[(4-oxo-4-propan-2-yloxybut-2-enyl)amino]butanoate?
The InChIKey is VICZTDBRCFIQDI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H29NO4/c1-11(2)14(15(19)21-16(5,6)7)17-10-8-9-13(18)20-12(3)4/h8-9,11-12,14,17H,10H2,1-7H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[(4-oxo-4-propan-2-yloxybut-2-enyl)amino]butanoate?
tert-butyl (2S)-3-methyl-2-[(4-oxo-4-propan-2-yloxybut-2-enyl)amino]butanoate has a molecular weight of 299.41 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[(4-oxo-4-propan-2-yloxybut-2-enyl)amino]butanoate is sourced from PubChem (CID 54393194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).