[(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate

C14H19NO3 — CID 121462770

IUPAC[(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate
SMILESC=C[C@@H](OC(=O)[C@H](C)N)[C@H](C)Oc1ccccc1
InChIInChI=1S/C14H19NO3/c1-4-13(18-14(16)10(2)15)11(3)17-12-8-6-5-7-9-12/h4-11,13H,1,15H2,2-3H3/t10-,11-,13+/m0/s1
InChIKeySTSHWVGXHAAEEJ-GMXVVIOVSA-N
MW249.31 g/mol
LogP1.90
Rot. Bonds6

About [(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate

[(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate (PubChem CID 121462770) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is [(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate
PubChem CID121462770
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name[(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate
SMILESC=C[C@@H](OC(=O)[C@H](C)N)[C@H](C)Oc1ccccc1
InChIInChI=1S/C14H19NO3/c1-4-13(18-14(16)10(2)15)11(3)17-12-8-6-5-7-9-12/h4-11,13H,1,15H2,2-3H3/t10-,11-,13+/m0/s1
InChIKeySTSHWVGXHAAEEJ-GMXVVIOVSA-N
XLogP1.90
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate
CID 121462537
[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate
CID 121462545
[(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate
CID 121462710
[(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate
CID 137444928
3-phenoxybutan-2-yl carbamate
CID 67862078
[(1R,2S)-1-cyclohexyl-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate;hydrochloride
CID 162317974
[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate
CID 121466188
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
diphenyl 2-but-3-en-2-ylpropanedioate
CID 171777600
[(3S,4S)-4-phenoxypent-1-en-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 147310285
[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-aminopropanoate
CID 121462231
(2-phenoxy-2-phenylethyl) (2S)-2-aminopropanoate
CID 145114679

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate (CID 121462770) is [(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate is C=C[C@@H](OC(=O)[C@H](C)N)[C@H](C)Oc1ccccc1.
What is the InChIKey of [(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate?
The InChIKey is STSHWVGXHAAEEJ-GMXVVIOVSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-13(18-14(16)10(2)15)11(3)17-12-8-6-5-7-9-12/h4-11,13H,1,15H2,2-3H3/t10-,11-,13+/m0/s1.
What are the key properties of [(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate?
[(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate has a molecular weight of 249.31 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121462770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).