ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate

C11H21NO3 — CID 11275944

IUPACethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate
SMILESC=CCN[C@H](C(=O)OCC)[C@@H](C)[C@H](C)O
InChIInChI=1S/C11H21NO3/c1-5-7-12-10(8(3)9(4)13)11(14)15-6-2/h5,8-10,12-13H,1,6-7H2,2-4H3/t8-,9-,10-/m0/s1
InChIKeyUJXWGZSQMZSVIH-GUBZILKMSA-N
MW215.29 g/mol
LogP0.71
Rot. Bonds7

About ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate

ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate (PubChem CID 11275944) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate.

Molecular Properties

Compound Nameethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate
PubChem CID11275944
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Nameethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate
SMILESC=CCN[C@H](C(=O)OCC)[C@@H](C)[C@H](C)O
InChIInChI=1S/C11H21NO3/c1-5-7-12-10(8(3)9(4)13)11(14)15-6-2/h5,8-10,12-13H,1,6-7H2,2-4H3/t8-,9-,10-/m0/s1
InChIKeyUJXWGZSQMZSVIH-GUBZILKMSA-N
XLogP0.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-ethyl-2-(prop-2-enylamino)pentanoate
CID 62354098
ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate
CID 74225357
ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate
CID 62951544
ethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate
CID 46217227
ethyl 2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetate
CID 60811246
ethyl 2,2-difluoro-4-methyl-3-(prop-2-enylamino)pentanoate
CID 135037835
ethyl 2-(1-hydroxyethyl)hex-5-enoate
CID 76532032
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
ethyl (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 131735216
butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
diethyl 2,3-bis(propan-2-ylamino)butanedioate
CID 101067349

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate?
The IUPAC name of ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate (CID 11275944) is ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate.
What is the SMILES notation for ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate?
The canonical SMILES for ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate is C=CCN[C@H](C(=O)OCC)[C@@H](C)[C@H](C)O.
What is the InChIKey of ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate?
The InChIKey is UJXWGZSQMZSVIH-GUBZILKMSA-N. The full InChI is InChI=1S/C11H21NO3/c1-5-7-12-10(8(3)9(4)13)11(14)15-6-2/h5,8-10,12-13H,1,6-7H2,2-4H3/t8-,9-,10-/m0/s1.
What are the key properties of ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate?
ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate has a molecular weight of 215.29 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate is sourced from PubChem (CID 11275944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).