tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate

C21H24N2O3 — CID 70059435

IUPACtert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(N)Cc1ccc(OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H24N2O3/c1-21(2,3)26-20(24)19(23)12-15-8-10-18(11-9-15)25-14-17-6-4-16(13-22)5-7-17/h4-11,19H,12,14,23H2,1-3H3
InChIKeyIVLVXKAFQWVDBY-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.35
Rot. Bonds6

About tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate

tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate (PubChem CID 70059435) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate
PubChem CID70059435
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Nametert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(N)Cc1ccc(OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H24N2O3/c1-21(2,3)26-20(24)19(23)12-15-8-10-18(11-9-15)25-14-17-6-4-16(13-22)5-7-17/h4-11,19H,12,14,23H2,1-3H3
InChIKeyIVLVXKAFQWVDBY-UHFFFAOYSA-N
XLogP3.35
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-amino-3-[4-(fluoromethoxy)phenyl]propanoate
CID 71164693
tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
(2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923711
tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate
CID 123140867
(2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid
CID 175327393
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
4-[(4-cyanophenoxy)methyl]benzamide
CID 11831905
tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate
CID 174406186
1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate
CID 174380677
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
tert-butyl 2-amino-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate
CID 91409625

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate?
The IUPAC name of tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate (CID 70059435) is tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate?
The canonical SMILES for tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate is CC(C)(C)OC(=O)C(N)Cc1ccc(OCc2ccc(C#N)cc2)cc1.
What is the InChIKey of tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate?
The InChIKey is IVLVXKAFQWVDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-21(2,3)26-20(24)19(23)12-15-8-10-18(11-9-15)25-14-17-6-4-16(13-22)5-7-17/h4-11,19H,12,14,23H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate?
tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate has a molecular weight of 352.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate is sourced from PubChem (CID 70059435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).