2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate

C13H21NO4 — CID 88894719

IUPAC2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate
SMILESC=C(C)C(=O)NCCCCC(=O)OCC(=O)CC
InChIInChI=1S/C13H21NO4/c1-4-11(15)9-18-12(16)7-5-6-8-14-13(17)10(2)3/h2,4-9H2,1,3H3,(H,14,17)
InChIKeyHCNXBEHTZXSGRH-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.37
Rot. Bonds9

About 2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate

2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate (PubChem CID 88894719) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate.

Molecular Properties

Compound Name2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate
PubChem CID88894719
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate
SMILESC=C(C)C(=O)NCCCCC(=O)OCC(=O)CC
InChIInChI=1S/C13H21NO4/c1-4-11(15)9-18-12(16)7-5-6-8-14-13(17)10(2)3/h2,4-9H2,1,3H3,(H,14,17)
InChIKeyHCNXBEHTZXSGRH-UHFFFAOYSA-N
XLogP1.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.37
H-Bond Donors ≤ 51
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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Related Compounds

3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate
CID 87558294
N-icosyl-2-methylprop-2-enamide
CID 22336363
2-[3-(carbamothioylamino)-3-oxopropoxy]ethyl 5-(2-methylprop-2-enoylamino)pentanoate
CID 167263521
4-(2-methylprop-2-enoylamino)butyl acetate
CID 87413342
4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate
CID 59532975
N-(8-aminooctyl)-2-methylprop-2-enamide
CID 86094836
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate
CID 90373410
N-(3-aminopropyl)-2-methylprop-2-enamide
CID 158225145
N-(3-bromopropyl)-2-methylprop-2-enamide
CID 86134938
ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
CID 138741807
2-methyl-N-(4-pentoxybutyl)prop-2-enamide
CID 102118160
1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate
CID 88908253

Frequently Asked Questions

What is the IUPAC name of 2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate?
The IUPAC name of 2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate (CID 88894719) is 2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate.
What is the SMILES notation for 2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate?
The canonical SMILES for 2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate is C=C(C)C(=O)NCCCCC(=O)OCC(=O)CC.
What is the InChIKey of 2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate?
The InChIKey is HCNXBEHTZXSGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-11(15)9-18-12(16)7-5-6-8-14-13(17)10(2)3/h2,4-9H2,1,3H3,(H,14,17).
What are the key properties of 2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate?
2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate has a molecular weight of 255.31 g/mol, XLogP of 1.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate is sourced from PubChem (CID 88894719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).