ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate

C17H25NO2 — CID 11161693

IUPACethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate
SMILESC=CCN([C@@H](C)CC(=O)OCC)[C@@H](C)c1ccccc1
InChIInChI=1S/C17H25NO2/c1-5-12-18(14(3)13-17(19)20-6-2)15(4)16-10-8-7-9-11-16/h5,7-11,14-15H,1,6,12-13H2,2-4H3/t14-,15-/m0/s1
InChIKeyYQHVKLOIRQKHNP-GJZGRUSLSA-N
MW275.39 g/mol
LogP3.58
Rot. Bonds8

About ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate

ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate (PubChem CID 11161693) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate
PubChem CID11161693
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate
SMILESC=CCN([C@@H](C)CC(=O)OCC)[C@@H](C)c1ccccc1
InChIInChI=1S/C17H25NO2/c1-5-12-18(14(3)13-17(19)20-6-2)15(4)16-10-8-7-9-11-16/h5,7-11,14-15H,1,6,12-13H2,2-4H3/t14-,15-/m0/s1
InChIKeyYQHVKLOIRQKHNP-GJZGRUSLSA-N
XLogP3.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate
CID 86755237
3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid
CID 70279738
ethyl 3-phenylhex-5-enoate
CID 11481375
(3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one
CID 54367902
tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate
CID 10980402
1-phenylethyl(prop-2-enyl)carbamic acid
CID 57372880
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-methylhexanoate
CID 70133570
ethyl 2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetate
CID 86652566
tert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate
CID 10991994
ethyl (2R,3R)-3-[bis(prop-2-enyl)amino]-2-hydroxy-3-phenylpropanoate
CID 11403533
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate
CID 101252579

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate?
The IUPAC name of ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate (CID 11161693) is ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate.
What is the SMILES notation for ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate?
The canonical SMILES for ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate is C=CCN([C@@H](C)CC(=O)OCC)[C@@H](C)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate?
The InChIKey is YQHVKLOIRQKHNP-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H25NO2/c1-5-12-18(14(3)13-17(19)20-6-2)15(4)16-10-8-7-9-11-16/h5,7-11,14-15H,1,6,12-13H2,2-4H3/t14-,15-/m0/s1.
What are the key properties of ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate?
ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate has a molecular weight of 275.39 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate is sourced from PubChem (CID 11161693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).