ethyl 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]propanoate

C16H26N2O2 — CID 69334174

IUPACethyl 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(C(N)C(C)(C)C)cc1
InChIInChI=1S/C16H26N2O2/c1-5-20-15(19)13(17)10-11-6-8-12(9-7-11)14(18)16(2,3)4/h6-9,13-14H,5,10,17-18H2,1-4H3
InChIKeyKWGUYZFPRWRSBZ-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.17
Rot. Bonds5

About ethyl 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]propanoate

ethyl 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]propanoate (PubChem CID 69334174) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is ethyl 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]propanoate
PubChem CID69334174
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nameethyl 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(C(N)C(C)(C)C)cc1
InChIInChI=1S/C16H26N2O2/c1-5-20-15(19)13(17)10-11-6-8-12(9-7-11)14(18)16(2,3)4/h6-9,13-14H,5,10,17-18H2,1-4H3
InChIKeyKWGUYZFPRWRSBZ-UHFFFAOYSA-N
XLogP2.17
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
CID 146209579
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255
ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
CID 58417508

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]propanoate (CID 69334174) is ethyl 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]propanoate is CCOC(=O)C(N)Cc1ccc(C(N)C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]propanoate?
The InChIKey is KWGUYZFPRWRSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-5-20-15(19)13(17)10-11-6-8-12(9-7-11)14(18)16(2,3)4/h6-9,13-14H,5,10,17-18H2,1-4H3.
What are the key properties of ethyl 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]propanoate?
ethyl 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]propanoate has a molecular weight of 278.40 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[4-(1-amino-2,2-dimethylpropyl)phenyl]propanoate is sourced from PubChem (CID 69334174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).