methyl (2S)-2-(dimethylamino)-4-(4-hydroxy-3,5-dimethoxyphenyl)butanoate

C15H23NO5 — CID 163103661

IUPACmethyl (2S)-2-(dimethylamino)-4-(4-hydroxy-3,5-dimethoxyphenyl)butanoate
SMILESCOC(=O)[C@H](CCc1cc(OC)c(O)c(OC)c1)N(C)C
InChIInChI=1S/C15H23NO5/c1-16(2)11(15(18)21-5)7-6-10-8-12(19-3)14(17)13(9-10)20-4/h8-9,11,17H,6-7H2,1-5H3/t11-/m0/s1
InChIKeyCFZNGZOOAKOGEE-NSHDSACASA-N
MW297.35 g/mol
LogP1.45
Rot. Bonds7

About methyl (2S)-2-(dimethylamino)-4-(4-hydroxy-3,5-dimethoxyphenyl)butanoate

methyl (2S)-2-(dimethylamino)-4-(4-hydroxy-3,5-dimethoxyphenyl)butanoate (PubChem CID 163103661) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl (2S)-2-(dimethylamino)-4-(4-hydroxy-3,5-dimethoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(dimethylamino)-4-(4-hydroxy-3,5-dimethoxyphenyl)butanoate
PubChem CID163103661
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Namemethyl (2S)-2-(dimethylamino)-4-(4-hydroxy-3,5-dimethoxyphenyl)butanoate
SMILESCOC(=O)[C@H](CCc1cc(OC)c(O)c(OC)c1)N(C)C
InChIInChI=1S/C15H23NO5/c1-16(2)11(15(18)21-5)7-6-10-8-12(19-3)14(17)13(9-10)20-4/h8-9,11,17H,6-7H2,1-5H3/t11-/m0/s1
InChIKeyCFZNGZOOAKOGEE-NSHDSACASA-N
XLogP1.45
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate
CID 162812058
methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 135228474
1-[1,3-bis(4-bromophenyl)propan-2-yl]-3-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-1-methylurea
CID 166348129
4-[(dimethylamino)methyl]-2,6-dimethoxyphenol
CID 10066574
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
4-[(2,2-dimethylhydrazinyl)methyl]-2,6-dimethoxyphenol
CID 83002999
methyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate
CID 54372305
[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
CID 102470539
dimethyl (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methoxy]butanedioate
CID 171933866
methyl (2S)-6-amino-2-(dimethylamino)hexanoate
CID 22894949
4-(3-bromopropyl)-2,6-dimethoxyphenol
CID 53434534
2,6-dimethoxy-4-pentylphenol
CID 22625510

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(dimethylamino)-4-(4-hydroxy-3,5-dimethoxyphenyl)butanoate?
The IUPAC name of methyl (2S)-2-(dimethylamino)-4-(4-hydroxy-3,5-dimethoxyphenyl)butanoate (CID 163103661) is methyl (2S)-2-(dimethylamino)-4-(4-hydroxy-3,5-dimethoxyphenyl)butanoate.
What is the SMILES notation for methyl (2S)-2-(dimethylamino)-4-(4-hydroxy-3,5-dimethoxyphenyl)butanoate?
The canonical SMILES for methyl (2S)-2-(dimethylamino)-4-(4-hydroxy-3,5-dimethoxyphenyl)butanoate is COC(=O)[C@H](CCc1cc(OC)c(O)c(OC)c1)N(C)C.
What is the InChIKey of methyl (2S)-2-(dimethylamino)-4-(4-hydroxy-3,5-dimethoxyphenyl)butanoate?
The InChIKey is CFZNGZOOAKOGEE-NSHDSACASA-N. The full InChI is InChI=1S/C15H23NO5/c1-16(2)11(15(18)21-5)7-6-10-8-12(19-3)14(17)13(9-10)20-4/h8-9,11,17H,6-7H2,1-5H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(dimethylamino)-4-(4-hydroxy-3,5-dimethoxyphenyl)butanoate?
methyl (2S)-2-(dimethylamino)-4-(4-hydroxy-3,5-dimethoxyphenyl)butanoate has a molecular weight of 297.35 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(dimethylamino)-4-(4-hydroxy-3,5-dimethoxyphenyl)butanoate is sourced from PubChem (CID 163103661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).