[(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate

C14H19NO2 — CID 86714915

IUPAC[(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate
SMILESC=CC[C@H](C)OC(=O)C[C@@H](N)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-3-7-11(2)17-14(16)10-13(15)12-8-5-4-6-9-12/h3-6,8-9,11,13H,1,7,10,15H2,2H3/t11-,13+/m0/s1
InChIKeyXOGSUBQENLMDAK-WCQYABFASA-N
MW233.31 g/mol
LogP2.58
Rot. Bonds6

About [(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate

[(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate (PubChem CID 86714915) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is [(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate
PubChem CID86714915
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name[(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate
SMILESC=CC[C@H](C)OC(=O)C[C@@H](N)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-3-7-11(2)17-14(16)10-13(15)12-8-5-4-6-9-12/h3-6,8-9,11,13H,1,7,10,15H2,2H3/t11-,13+/m0/s1
InChIKeyXOGSUBQENLMDAK-WCQYABFASA-N
XLogP2.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pent-4-en-2-yl 3-amino-3-phenylpropanoate
CID 118867225
[(2R)-pent-4-en-2-yl] 3-(pent-4-enoylamino)-3-phenylpropanoate
CID 118866987
pent-4-en-2-yl 3-chlorobutanoate
CID 527686
pent-4-en-2-yl phenylselanylformate
CID 10333274
ethyl 3-phenylhex-5-enoate
CID 11481375
methylsulfonyl (3R)-3-amino-3-phenylpropanoate
CID 87900955
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678
(1R)-1-amino-4-methyl-1-phenylpentan-3-one
CID 58688874
1-phenylbut-3-enyl carbamate
CID 126509930
pentyl 3-amino-3-phenylpropanoate;hydrochloride
CID 3071047
(2-methyl-1-phenylpent-4-enyl) acetate
CID 171782588

Frequently Asked Questions

What is the IUPAC name of [(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate?
The IUPAC name of [(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate (CID 86714915) is [(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate.
What is the SMILES notation for [(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate?
The canonical SMILES for [(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate is C=CC[C@H](C)OC(=O)C[C@@H](N)c1ccccc1.
What is the InChIKey of [(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate?
The InChIKey is XOGSUBQENLMDAK-WCQYABFASA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-7-11(2)17-14(16)10-13(15)12-8-5-4-6-9-12/h3-6,8-9,11,13H,1,7,10,15H2,2H3/t11-,13+/m0/s1.
What are the key properties of [(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate?
[(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate has a molecular weight of 233.31 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate is sourced from PubChem (CID 86714915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).