[3-amino-1-(3,4-dihydroxyphenyl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate

C19H29NO5 — CID 90824163

IUPAC[3-amino-1-(3,4-dihydroxyphenyl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(Cc1ccc(O)c(O)c1)C(N)C(=O)C(C)(C)C
InChIInChI=1S/C19H29NO5/c1-18(2,3)16(23)15(20)14(25-17(24)19(4,5)6)10-11-7-8-12(21)13(22)9-11/h7-9,14-15,21-22H,10,20H2,1-6H3
InChIKeyJDHSROVJJHLONF-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.54
Rot. Bonds5

About [3-amino-1-(3,4-dihydroxyphenyl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate

[3-amino-1-(3,4-dihydroxyphenyl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate (PubChem CID 90824163) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is [3-amino-1-(3,4-dihydroxyphenyl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-amino-1-(3,4-dihydroxyphenyl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate
PubChem CID90824163
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name[3-amino-1-(3,4-dihydroxyphenyl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(Cc1ccc(O)c(O)c1)C(N)C(=O)C(C)(C)C
InChIInChI=1S/C19H29NO5/c1-18(2,3)16(23)15(20)14(25-17(24)19(4,5)6)10-11-7-8-12(21)13(22)9-11/h7-9,14-15,21-22H,10,20H2,1-6H3
InChIKeyJDHSROVJJHLONF-UHFFFAOYSA-N
XLogP2.54
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [3-amino-1-(3,4-dihydroxyphenyl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[3-amino-1-(5-hydroxy-1H-indol-3-yl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate
CID 90724467
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
CID 70875448
(4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate
CID 91314950
difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 77228618
[(2S,3R)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3,3-dimethylbutanoate
CID 90891448
[(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25055337
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91043357
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate
CID 70879837
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide
CID 104761351

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-(3,4-dihydroxyphenyl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-amino-1-(3,4-dihydroxyphenyl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate (CID 90824163) is [3-amino-1-(3,4-dihydroxyphenyl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-amino-1-(3,4-dihydroxyphenyl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-amino-1-(3,4-dihydroxyphenyl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(Cc1ccc(O)c(O)c1)C(N)C(=O)C(C)(C)C.
What is the InChIKey of [3-amino-1-(3,4-dihydroxyphenyl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is JDHSROVJJHLONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-18(2,3)16(23)15(20)14(25-17(24)19(4,5)6)10-11-7-8-12(21)13(22)9-11/h7-9,14-15,21-22H,10,20H2,1-6H3.
What are the key properties of [3-amino-1-(3,4-dihydroxyphenyl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate?
[3-amino-1-(3,4-dihydroxyphenyl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 351.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-(3,4-dihydroxyphenyl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 90824163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).