tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate

C16H23NO2 — CID 102580746

IUPACtert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
SMILESC=CCN[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO2/c1-5-11-17-14(15(18)19-16(2,3)4)12-13-9-7-6-8-10-13/h5-10,14,17H,1,11-12H2,2-4H3/t14-/m0/s1
InChIKeyWLPGSULTDUXWJX-AWEZNQCLSA-N
MW261.37 g/mol
LogP2.71
Rot. Bonds6

About tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate

tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate (PubChem CID 102580746) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
PubChem CID102580746
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
SMILESC=CCN[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO2/c1-5-11-17-14(15(18)19-16(2,3)4)12-13-9-7-6-8-10-13/h5-10,14,17H,1,11-12H2,2-4H3/t14-/m0/s1
InChIKeyWLPGSULTDUXWJX-AWEZNQCLSA-N
XLogP2.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.71
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

tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate
CID 11348180
(E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid
CID 22850511
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate (CID 102580746) is tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate is C=CCN[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate?
The InChIKey is WLPGSULTDUXWJX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO2/c1-5-11-17-14(15(18)19-16(2,3)4)12-13-9-7-6-8-10-13/h5-10,14,17H,1,11-12H2,2-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate?
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate has a molecular weight of 261.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate is sourced from PubChem (CID 102580746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).