2-ethylbutyl 2-amino-3-phenylpropanoate;phenol

C21H29NO3 — CID 168915046

IUPAC2-ethylbutyl 2-amino-3-phenylpropanoate;phenol
SMILESCCC(CC)COC(=O)C(N)Cc1ccccc1.Oc1ccccc1
InChIInChI=1S/C15H23NO2.C6H6O/c1-3-12(4-2)11-18-15(17)14(16)10-13-8-6-5-7-9-13;7-6-4-2-1-3-5-6/h5-9,12,14H,3-4,10-11,16H2,1-2H3;1-5,7H
InChIKeyHZHMMPPMMCVOLK-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.93
Rot. Bonds7

About 2-ethylbutyl 2-amino-3-phenylpropanoate;phenol

2-ethylbutyl 2-amino-3-phenylpropanoate;phenol (PubChem CID 168915046) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-ethylbutyl 2-amino-3-phenylpropanoate;phenol.

Molecular Properties

Compound Name2-ethylbutyl 2-amino-3-phenylpropanoate;phenol
PubChem CID168915046
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name2-ethylbutyl 2-amino-3-phenylpropanoate;phenol
SMILESCCC(CC)COC(=O)C(N)Cc1ccccc1.Oc1ccccc1
InChIInChI=1S/C15H23NO2.C6H6O/c1-3-12(4-2)11-18-15(17)14(16)10-13-8-6-5-7-9-13;7-6-4-2-1-3-5-6/h5-9,12,14H,3-4,10-11,16H2,1-2H3;1-5,7H
InChIKeyHZHMMPPMMCVOLK-UHFFFAOYSA-N
XLogP3.93
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylbutyl (2R)-2-amino-3-phenylpropanoate
CID 114208438
2-butylhexyl (2S)-2-amino-3-phenylpropanoate
CID 168741715
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
CID 102020431
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
deuteriomethyl (2S)-2-amino-3-phenylpropanoate
CID 56622485
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
ethyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate
CID 54017853
ethyl 2-amino-3-phenylpropanoate;isocyanic acid
CID 175019136
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 2-amino-3-phenylpropanoate;phenol?
The IUPAC name of 2-ethylbutyl 2-amino-3-phenylpropanoate;phenol (CID 168915046) is 2-ethylbutyl 2-amino-3-phenylpropanoate;phenol.
What is the SMILES notation for 2-ethylbutyl 2-amino-3-phenylpropanoate;phenol?
The canonical SMILES for 2-ethylbutyl 2-amino-3-phenylpropanoate;phenol is CCC(CC)COC(=O)C(N)Cc1ccccc1.Oc1ccccc1.
What is the InChIKey of 2-ethylbutyl 2-amino-3-phenylpropanoate;phenol?
The InChIKey is HZHMMPPMMCVOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2.C6H6O/c1-3-12(4-2)11-18-15(17)14(16)10-13-8-6-5-7-9-13;7-6-4-2-1-3-5-6/h5-9,12,14H,3-4,10-11,16H2,1-2H3;1-5,7H.
What are the key properties of 2-ethylbutyl 2-amino-3-phenylpropanoate;phenol?
2-ethylbutyl 2-amino-3-phenylpropanoate;phenol has a molecular weight of 343.47 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 2-amino-3-phenylpropanoate;phenol is sourced from PubChem (CID 168915046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).