but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C15H27NO4 — CID 58139552

IUPACbut-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC=CCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H27NO4/c1-8-9-10-19-12(17)11(14(2,3)4)16-13(18)20-15(5,6)7/h8,11H,1,9-10H2,2-7H3,(H,16,18)/t11-/m1/s1
InChIKeyOYGFFZAXOPBLKE-LLVKDONJSA-N
MW285.38 g/mol
LogP3.05
Rot. Bonds5

About but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 58139552) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namebut-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID58139552
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Namebut-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC=CCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H27NO4/c1-8-9-10-19-12(17)11(14(2,3)4)16-13(18)20-15(5,6)7/h8,11H,1,9-10H2,2-7H3,(H,16,18)/t11-/m1/s1
InChIKeyOYGFFZAXOPBLKE-LLVKDONJSA-N
XLogP3.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124706060
tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate
CID 123936360
but-3-enyl 2-amino-3,3-dimethylbutanoate
CID 76657917
pent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate
CID 90718050
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 10539205
2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 75113125
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-8-enoate
CID 21353677
propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate
CID 91702788
tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane
CID 145466117
tert-butyl N-[(2R)-1-fluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86760074
tert-butyl N-(4,4-dimethylpent-1-en-3-yl)carbamate
CID 101062005

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 58139552) is but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is C=CCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is OYGFFZAXOPBLKE-LLVKDONJSA-N. The full InChI is InChI=1S/C15H27NO4/c1-8-9-10-19-12(17)11(14(2,3)4)16-13(18)20-15(5,6)7/h8,11H,1,9-10H2,2-7H3,(H,16,18)/t11-/m1/s1.
What are the key properties of but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 285.38 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 58139552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).