ethane;3-methylbutyl 2-amino-3-(4-hydroxyphenyl)propanoate

C18H33NO3 — CID 142497424

IUPACethane;3-methylbutyl 2-amino-3-(4-hydroxyphenyl)propanoate
SMILESCC.CC.CC(C)CCOC(=O)C(N)Cc1ccc(O)cc1
InChIInChI=1S/C14H21NO3.2C2H6/c1-10(2)7-8-18-14(17)13(15)9-11-3-5-12(16)6-4-11;2*1-2/h3-6,10,13,16H,7-9,15H2,1-2H3;2*1-2H3
InChIKeyZVGYUVXOKDXRMX-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.90
Rot. Bonds6

About ethane;3-methylbutyl 2-amino-3-(4-hydroxyphenyl)propanoate

ethane;3-methylbutyl 2-amino-3-(4-hydroxyphenyl)propanoate (PubChem CID 142497424) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is ethane;3-methylbutyl 2-amino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethane;3-methylbutyl 2-amino-3-(4-hydroxyphenyl)propanoate
PubChem CID142497424
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nameethane;3-methylbutyl 2-amino-3-(4-hydroxyphenyl)propanoate
SMILESCC.CC.CC(C)CCOC(=O)C(N)Cc1ccc(O)cc1
InChIInChI=1S/C14H21NO3.2C2H6/c1-10(2)7-8-18-14(17)13(15)9-11-3-5-12(16)6-4-11;2*1-2/h3-6,10,13,16H,7-9,15H2,1-2H3;2*1-2H3
InChIKeyZVGYUVXOKDXRMX-UHFFFAOYSA-N
XLogP3.90
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylbutyl 2-amino-3-phenylpropanoate
CID 61278471
2-(2-methylpropoxy)ethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 106448218
2-fluoroethyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 87854570
2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 115942247
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
but-2-enyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 175043872
[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate
CID 57233650
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
2-cyclopropylethyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 106202712
acetyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 22287971
3-(2-methoxyethoxy)propyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 103403094
(2R)-2-amino-1-(4-hydroxyphenyl)-4-methylpentan-3-one
CID 139478348

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylbutyl 2-amino-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of ethane;3-methylbutyl 2-amino-3-(4-hydroxyphenyl)propanoate (CID 142497424) is ethane;3-methylbutyl 2-amino-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for ethane;3-methylbutyl 2-amino-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for ethane;3-methylbutyl 2-amino-3-(4-hydroxyphenyl)propanoate is CC.CC.CC(C)CCOC(=O)C(N)Cc1ccc(O)cc1.
What is the InChIKey of ethane;3-methylbutyl 2-amino-3-(4-hydroxyphenyl)propanoate?
The InChIKey is ZVGYUVXOKDXRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3.2C2H6/c1-10(2)7-8-18-14(17)13(15)9-11-3-5-12(16)6-4-11;2*1-2/h3-6,10,13,16H,7-9,15H2,1-2H3;2*1-2H3.
What are the key properties of ethane;3-methylbutyl 2-amino-3-(4-hydroxyphenyl)propanoate?
ethane;3-methylbutyl 2-amino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 311.47 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylbutyl 2-amino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 142497424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).