[(3S)-2-hydroxy-1-oxo-1-(propylamino)hexan-3-yl] prop-2-enoate

C12H21NO4 — CID 57104955

IUPAC[(3S)-2-hydroxy-1-oxo-1-(propylamino)hexan-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](CCC)C(O)C(=O)NCCC
InChIInChI=1S/C12H21NO4/c1-4-7-9(17-10(14)6-3)11(15)12(16)13-8-5-2/h6,9,11,15H,3-5,7-8H2,1-2H3,(H,13,16)/t9-,11?/m0/s1
InChIKeyAOWCYUCNNQESFM-FTNKSUMCSA-N
MW243.30 g/mol
LogP0.77
Rot. Bonds8

About [(3S)-2-hydroxy-1-oxo-1-(propylamino)hexan-3-yl] prop-2-enoate

[(3S)-2-hydroxy-1-oxo-1-(propylamino)hexan-3-yl] prop-2-enoate (PubChem CID 57104955) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is [(3S)-2-hydroxy-1-oxo-1-(propylamino)hexan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[(3S)-2-hydroxy-1-oxo-1-(propylamino)hexan-3-yl] prop-2-enoate
PubChem CID57104955
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name[(3S)-2-hydroxy-1-oxo-1-(propylamino)hexan-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](CCC)C(O)C(=O)NCCC
InChIInChI=1S/C12H21NO4/c1-4-7-9(17-10(14)6-3)11(15)12(16)13-8-5-2/h6,9,11,15H,3-5,7-8H2,1-2H3,(H,13,16)/t9-,11?/m0/s1
InChIKeyAOWCYUCNNQESFM-FTNKSUMCSA-N
XLogP0.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethylheptan-4-yl prop-2-enoate
CID 123986793
1-(propylcarbamoyloxy)ethyl prop-2-enoate
CID 155100969
2,3-dihydroxy-N,N'-dipropylbutanediamide
CID 13226339
1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol
CID 88525550
1-fluoropentan-2-yl prop-2-enoate
CID 174661468
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
(2-amino-2-methylheptan-4-yl) prop-2-enoate
CID 175405204
1-bromobutyl prop-2-enoate;N,N-dimethylmethanamine
CID 87224852
1-hydroxyoctyl prop-2-enoate
CID 22340227
trimethyl(1-prop-2-enoyloxybutyl)azanium iodide
CID 87225159
[1-(dimethylamino)-1-phenylpentan-2-yl] prop-2-enoate;hydrochloride
CID 175094010
(4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate
CID 174315980

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-hydroxy-1-oxo-1-(propylamino)hexan-3-yl] prop-2-enoate?
The IUPAC name of [(3S)-2-hydroxy-1-oxo-1-(propylamino)hexan-3-yl] prop-2-enoate (CID 57104955) is [(3S)-2-hydroxy-1-oxo-1-(propylamino)hexan-3-yl] prop-2-enoate.
What is the SMILES notation for [(3S)-2-hydroxy-1-oxo-1-(propylamino)hexan-3-yl] prop-2-enoate?
The canonical SMILES for [(3S)-2-hydroxy-1-oxo-1-(propylamino)hexan-3-yl] prop-2-enoate is C=CC(=O)O[C@@H](CCC)C(O)C(=O)NCCC.
What is the InChIKey of [(3S)-2-hydroxy-1-oxo-1-(propylamino)hexan-3-yl] prop-2-enoate?
The InChIKey is AOWCYUCNNQESFM-FTNKSUMCSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-7-9(17-10(14)6-3)11(15)12(16)13-8-5-2/h6,9,11,15H,3-5,7-8H2,1-2H3,(H,13,16)/t9-,11?/m0/s1.
What are the key properties of [(3S)-2-hydroxy-1-oxo-1-(propylamino)hexan-3-yl] prop-2-enoate?
[(3S)-2-hydroxy-1-oxo-1-(propylamino)hexan-3-yl] prop-2-enoate has a molecular weight of 243.30 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-hydroxy-1-oxo-1-(propylamino)hexan-3-yl] prop-2-enoate is sourced from PubChem (CID 57104955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).