but-3-enyl 2-amino-3,3-dimethylbutanoate

C10H19NO2 — CID 76657917

IUPACbut-3-enyl 2-amino-3,3-dimethylbutanoate
SMILESC=CCCOC(=O)C(N)C(C)(C)C
InChIInChI=1S/C10H19NO2/c1-5-6-7-13-9(12)8(11)10(2,3)4/h5,8H,1,6-7,11H2,2-4H3
InChIKeyXQTGQDNCKGAJGV-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.48
Rot. Bonds4

About but-3-enyl 2-amino-3,3-dimethylbutanoate

but-3-enyl 2-amino-3,3-dimethylbutanoate (PubChem CID 76657917) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is but-3-enyl 2-amino-3,3-dimethylbutanoate.

Molecular Properties

Compound Namebut-3-enyl 2-amino-3,3-dimethylbutanoate
PubChem CID76657917
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namebut-3-enyl 2-amino-3,3-dimethylbutanoate
SMILESC=CCCOC(=O)C(N)C(C)(C)C
InChIInChI=1S/C10H19NO2/c1-5-6-7-13-9(12)8(11)10(2,3)4/h5,8H,1,6-7,11H2,2-4H3
InChIKeyXQTGQDNCKGAJGV-UHFFFAOYSA-N
XLogP1.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

bis(but-3-enyl) 2-methylpropanedioate
CID 90481204
3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate
CID 66226213
but-3-enyl 2-hydroxy-2-methylpropanoate
CID 18413295
but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58139552
3-but-3-enoxy-2-methyl-3-oxopropanoic acid
CID 130296980
2-propoxyethyl 2-amino-3,3-dimethylbutanoate
CID 63687085
2-(2-methylpropoxy)ethyl (2R)-2-amino-3,3-dimethylbutanoate
CID 106448215
(2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid
CID 106443511
2-(3-methoxypropoxy)ethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 103178228
2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 15170731
2-amino-3,3-dimethyl-N,N-bis(prop-2-enyl)butanamide
CID 76892270
1-O-ethyl 4-O-(3-oxopropyl) (3S)-3-amino-2,2-dimethylbutanedioate
CID 54410731

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2-amino-3,3-dimethylbutanoate?
The IUPAC name of but-3-enyl 2-amino-3,3-dimethylbutanoate (CID 76657917) is but-3-enyl 2-amino-3,3-dimethylbutanoate.
What is the SMILES notation for but-3-enyl 2-amino-3,3-dimethylbutanoate?
The canonical SMILES for but-3-enyl 2-amino-3,3-dimethylbutanoate is C=CCCOC(=O)C(N)C(C)(C)C.
What is the InChIKey of but-3-enyl 2-amino-3,3-dimethylbutanoate?
The InChIKey is XQTGQDNCKGAJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-5-6-7-13-9(12)8(11)10(2,3)4/h5,8H,1,6-7,11H2,2-4H3.
What are the key properties of but-3-enyl 2-amino-3,3-dimethylbutanoate?
but-3-enyl 2-amino-3,3-dimethylbutanoate has a molecular weight of 185.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 76657917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).