[4-(2-amino-1-hydroxy-3,3-dimethylbutyl)-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride

C24H40ClNO5 — CID 70553091

IUPAC[4-(2-amino-1-hydroxy-3,3-dimethylbutyl)-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
SMILESCCC(C)CC(=O)Oc1ccc(C(O)C(N)C(C)(C)C)cc1OC(=O)CC(C)CC.Cl
InChIInChI=1S/C24H39NO5.ClH/c1-8-15(3)12-20(26)29-18-11-10-17(22(28)23(25)24(5,6)7)14-19(18)30-21(27)13-16(4)9-2;/h10-11,14-16,22-23,28H,8-9,12-13,25H2,1-7H3;1H
InChIKeyONFVTZVPCRFNCQ-UHFFFAOYSA-N
MW458.04 g/mol
LogP5.20
Rot. Bonds10

About [4-(2-amino-1-hydroxy-3,3-dimethylbutyl)-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride

[4-(2-amino-1-hydroxy-3,3-dimethylbutyl)-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride (PubChem CID 70553091) has the molecular formula C24H40ClNO5 and a molecular weight of 458.04 g/mol. Its IUPAC name is [4-(2-amino-1-hydroxy-3,3-dimethylbutyl)-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride.

Molecular Properties

Compound Name[4-(2-amino-1-hydroxy-3,3-dimethylbutyl)-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
PubChem CID70553091
Molecular FormulaC24H40ClNO5
Molecular Weight458.04 g/mol
Exact Mass457.26
IUPAC Name[4-(2-amino-1-hydroxy-3,3-dimethylbutyl)-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
SMILESCCC(C)CC(=O)Oc1ccc(C(O)C(N)C(C)(C)C)cc1OC(=O)CC(C)CC.Cl
InChIInChI=1S/C24H39NO5.ClH/c1-8-15(3)12-20(26)29-18-11-10-17(22(28)23(25)24(5,6)7)14-19(18)30-21(27)13-16(4)9-2;/h10-11,14-16,22-23,28H,8-9,12-13,25H2,1-7H3;1H
InChIKeyONFVTZVPCRFNCQ-UHFFFAOYSA-N
XLogP5.20
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.04
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
CID 70553089
[4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride
CID 70552688
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66942648
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
CID 66945549
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
CID 66951816
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
CID 66949455
[4-(3-amino-2-ethyl-1-hydroxy-4,4-dimethylpentyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582576
(2S)-5-acetyloxy-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methylhexanoic acid
CID 66945523
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid
CID 66949641
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66945270
(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66946343
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
CID 66947448

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-1-hydroxy-3,3-dimethylbutyl)-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride?
The IUPAC name of [4-(2-amino-1-hydroxy-3,3-dimethylbutyl)-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride (CID 70553091) is [4-(2-amino-1-hydroxy-3,3-dimethylbutyl)-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride.
What is the SMILES notation for [4-(2-amino-1-hydroxy-3,3-dimethylbutyl)-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride?
The canonical SMILES for [4-(2-amino-1-hydroxy-3,3-dimethylbutyl)-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride is CCC(C)CC(=O)Oc1ccc(C(O)C(N)C(C)(C)C)cc1OC(=O)CC(C)CC.Cl.
What is the InChIKey of [4-(2-amino-1-hydroxy-3,3-dimethylbutyl)-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride?
The InChIKey is ONFVTZVPCRFNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO5.ClH/c1-8-15(3)12-20(26)29-18-11-10-17(22(28)23(25)24(5,6)7)14-19(18)30-21(27)13-16(4)9-2;/h10-11,14-16,22-23,28H,8-9,12-13,25H2,1-7H3;1H.
What are the key properties of [4-(2-amino-1-hydroxy-3,3-dimethylbutyl)-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride?
[4-(2-amino-1-hydroxy-3,3-dimethylbutyl)-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride has a molecular weight of 458.04 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-1-hydroxy-3,3-dimethylbutyl)-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride is sourced from PubChem (CID 70553091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).