butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate

C17H27NO4 — CID 166028486

IUPACbutyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate
SMILESCCCCOC(=O)[C@@H](N)Cc1ccc(O)c(OCCCC)c1
InChIInChI=1S/C17H27NO4/c1-3-5-9-21-16-12-13(7-8-15(16)19)11-14(18)17(20)22-10-6-4-2/h7-8,12,14,19H,3-6,9-11,18H2,1-2H3/t14-/m0/s1
InChIKeyNJISQFCNOULFEW-AWEZNQCLSA-N
MW309.41 g/mol
LogP2.78
Rot. Bonds10

About butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate

butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate (PubChem CID 166028486) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate
PubChem CID166028486
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Namebutyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate
SMILESCCCCOC(=O)[C@@H](N)Cc1ccc(O)c(OCCCC)c1
InChIInChI=1S/C17H27NO4/c1-3-5-9-21-16-12-13(7-8-15(16)19)11-14(18)17(20)22-10-6-4-2/h7-8,12,14,19H,3-6,9-11,18H2,1-2H3/t14-/m0/s1
InChIKeyNJISQFCNOULFEW-AWEZNQCLSA-N
XLogP2.78
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 44814688
pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614
[5-[(2S)-2-amino-3-butoxy-3-oxopropyl]-2-hydroxyphenyl] 4-aminopentanoate
CID 70251915
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal
CID 121290461
butyl 2-amino-3-(4-fluorophenyl)propanoate
CID 20837625
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
2-propoxyethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 63684327
butyl (2R)-2-amino-3-(3-fluorophenyl)propanoate
CID 118369971
[(2R,3S)-3-butoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91457081
butyl (2S)-2-amino-3-(4-formylphenyl)propanoate
CID 89234890
pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate
CID 5276844

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate?
The IUPAC name of butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate (CID 166028486) is butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate.
What is the SMILES notation for butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate?
The canonical SMILES for butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate is CCCCOC(=O)[C@@H](N)Cc1ccc(O)c(OCCCC)c1.
What is the InChIKey of butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate?
The InChIKey is NJISQFCNOULFEW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27NO4/c1-3-5-9-21-16-12-13(7-8-15(16)19)11-14(18)17(20)22-10-6-4-2/h7-8,12,14,19H,3-6,9-11,18H2,1-2H3/t14-/m0/s1.
What are the key properties of butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate?
butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate has a molecular weight of 309.41 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 166028486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).