butyl 2-amino-3,3-dimethyl-4-(2-methylprop-2-enoylamino)butanoate

C14H26N2O3 — CID 54022449

IUPACbutyl 2-amino-3,3-dimethyl-4-(2-methylprop-2-enoylamino)butanoate
SMILESC=C(C)C(=O)NCC(C)(C)C(N)C(=O)OCCCC
InChIInChI=1S/C14H26N2O3/c1-6-7-8-19-13(18)11(15)14(4,5)9-16-12(17)10(2)3/h11H,2,6-9,15H2,1,3-5H3,(H,16,17)
InChIKeyKZWODLTYZOEFQJ-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.38
Rot. Bonds8

About butyl 2-amino-3,3-dimethyl-4-(2-methylprop-2-enoylamino)butanoate

butyl 2-amino-3,3-dimethyl-4-(2-methylprop-2-enoylamino)butanoate (PubChem CID 54022449) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is butyl 2-amino-3,3-dimethyl-4-(2-methylprop-2-enoylamino)butanoate.

Molecular Properties

Compound Namebutyl 2-amino-3,3-dimethyl-4-(2-methylprop-2-enoylamino)butanoate
PubChem CID54022449
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Namebutyl 2-amino-3,3-dimethyl-4-(2-methylprop-2-enoylamino)butanoate
SMILESC=C(C)C(=O)NCC(C)(C)C(N)C(=O)OCCCC
InChIInChI=1S/C14H26N2O3/c1-6-7-8-19-13(18)11(15)14(4,5)9-16-12(17)10(2)3/h11H,2,6-9,15H2,1,3-5H3,(H,16,17)
InChIKeyKZWODLTYZOEFQJ-UHFFFAOYSA-N
XLogP1.38
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-amino-3,3-dimethyl-4-(2-methylprop-2-enoylamino)butanoate?
The IUPAC name of butyl 2-amino-3,3-dimethyl-4-(2-methylprop-2-enoylamino)butanoate (CID 54022449) is butyl 2-amino-3,3-dimethyl-4-(2-methylprop-2-enoylamino)butanoate.
What is the SMILES notation for butyl 2-amino-3,3-dimethyl-4-(2-methylprop-2-enoylamino)butanoate?
The canonical SMILES for butyl 2-amino-3,3-dimethyl-4-(2-methylprop-2-enoylamino)butanoate is C=C(C)C(=O)NCC(C)(C)C(N)C(=O)OCCCC.
What is the InChIKey of butyl 2-amino-3,3-dimethyl-4-(2-methylprop-2-enoylamino)butanoate?
The InChIKey is KZWODLTYZOEFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-6-7-8-19-13(18)11(15)14(4,5)9-16-12(17)10(2)3/h11H,2,6-9,15H2,1,3-5H3,(H,16,17).
What are the key properties of butyl 2-amino-3,3-dimethyl-4-(2-methylprop-2-enoylamino)butanoate?
butyl 2-amino-3,3-dimethyl-4-(2-methylprop-2-enoylamino)butanoate has a molecular weight of 270.37 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-amino-3,3-dimethyl-4-(2-methylprop-2-enoylamino)butanoate is sourced from PubChem (CID 54022449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).