prop-2-enyl 2-[(1-hydroxy-3-methyl-2-oxohexyl)amino]acetate

C12H21NO4 — CID 143315572

IUPACprop-2-enyl 2-[(1-hydroxy-3-methyl-2-oxohexyl)amino]acetate
SMILESC=CCOC(=O)CNC(O)C(=O)C(C)CCC
InChIInChI=1S/C12H21NO4/c1-4-6-9(3)11(15)12(16)13-8-10(14)17-7-5-2/h5,9,12-13,16H,2,4,6-8H2,1,3H3
InChIKeyLVZNRPKLFVXKOT-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.63
Rot. Bonds9

About prop-2-enyl 2-[(1-hydroxy-3-methyl-2-oxohexyl)amino]acetate

prop-2-enyl 2-[(1-hydroxy-3-methyl-2-oxohexyl)amino]acetate (PubChem CID 143315572) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is prop-2-enyl 2-[(1-hydroxy-3-methyl-2-oxohexyl)amino]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(1-hydroxy-3-methyl-2-oxohexyl)amino]acetate
PubChem CID143315572
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameprop-2-enyl 2-[(1-hydroxy-3-methyl-2-oxohexyl)amino]acetate
SMILESC=CCOC(=O)CNC(O)C(=O)C(C)CCC
InChIInChI=1S/C12H21NO4/c1-4-6-9(3)11(15)12(16)13-8-10(14)17-7-5-2/h5,9,12-13,16H,2,4,6-8H2,1,3H3
InChIKeyLVZNRPKLFVXKOT-UHFFFAOYSA-N
XLogP0.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethane;prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate
CID 142110693
prop-2-enyl 3-hydroxybutanoate
CID 14360290
(6S)-4,6-dimethylnonan-5-one
CID 177467625
prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate
CID 11073867
ethyl 2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetate
CID 60811246
prop-2-enyl (2S)-3-amino-2-methylpropanoate
CID 59815575
ethyl 2-(pent-4-en-2-ylamino)pentanoate
CID 115663777
ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate
CID 11275944
azane;prop-2-enyl propanoate
CID 87729437
tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate
CID 166646983
(4R)-2,4-dimethylheptan-3-one
CID 6999069
nonyl 2-(prop-2-enoxycarbonylamino)pentanoate
CID 91722486

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(1-hydroxy-3-methyl-2-oxohexyl)amino]acetate?
The IUPAC name of prop-2-enyl 2-[(1-hydroxy-3-methyl-2-oxohexyl)amino]acetate (CID 143315572) is prop-2-enyl 2-[(1-hydroxy-3-methyl-2-oxohexyl)amino]acetate.
What is the SMILES notation for prop-2-enyl 2-[(1-hydroxy-3-methyl-2-oxohexyl)amino]acetate?
The canonical SMILES for prop-2-enyl 2-[(1-hydroxy-3-methyl-2-oxohexyl)amino]acetate is C=CCOC(=O)CNC(O)C(=O)C(C)CCC.
What is the InChIKey of prop-2-enyl 2-[(1-hydroxy-3-methyl-2-oxohexyl)amino]acetate?
The InChIKey is LVZNRPKLFVXKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-6-9(3)11(15)12(16)13-8-10(14)17-7-5-2/h5,9,12-13,16H,2,4,6-8H2,1,3H3.
What are the key properties of prop-2-enyl 2-[(1-hydroxy-3-methyl-2-oxohexyl)amino]acetate?
prop-2-enyl 2-[(1-hydroxy-3-methyl-2-oxohexyl)amino]acetate has a molecular weight of 243.30 g/mol, XLogP of 0.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(1-hydroxy-3-methyl-2-oxohexyl)amino]acetate is sourced from PubChem (CID 143315572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).