tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate

C16H23NO3 — CID 123981961

IUPACtert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
SMILESC=CCOc1ccc(CC(N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO3/c1-5-10-19-13-8-6-12(7-9-13)11-14(17)15(18)20-16(2,3)4/h5-9,14H,1,10-11,17H2,2-4H3
InChIKeyUOHIZHGNUQOQEH-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.46
Rot. Bonds6

About tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate

tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate (PubChem CID 123981961) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
PubChem CID123981961
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
SMILESC=CCOc1ccc(CC(N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO3/c1-5-10-19-13-8-6-12(7-9-13)11-14(17)15(18)20-16(2,3)4/h5-9,14H,1,10-11,17H2,2-4H3
InChIKeyUOHIZHGNUQOQEH-UHFFFAOYSA-N
XLogP2.46
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.46
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

(3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one
CID 170070468
tert-butyl (2R)-2-amino-3-[4-(fluoromethoxy)phenyl]propanoate
CID 71164693
(2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid
CID 175327393
2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 102467002
tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate
CID 70059435
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate
CID 123140867
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamate
CID 134396974
sodium [(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-prop-2-enoxyphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanide
CID 10459984
[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate
CID 142677574
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate?
The IUPAC name of tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate (CID 123981961) is tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate?
The canonical SMILES for tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate is C=CCOc1ccc(CC(N)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate?
The InChIKey is UOHIZHGNUQOQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-5-10-19-13-8-6-12(7-9-13)11-14(17)15(18)20-16(2,3)4/h5-9,14H,1,10-11,17H2,2-4H3.
What are the key properties of tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate?
tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate has a molecular weight of 277.36 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate is sourced from PubChem (CID 123981961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).