1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate

C19H35NO7 — CID 22085921

IUPAC1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(C)(CC(C)C(N)=O)C(=O)OCCOC)C(=O)OC(C)CO
InChIInChI=1S/C19H35NO7/c1-7-18(4,17(24)27-14(3)11-21)12-19(5,10-13(2)15(20)22)16(23)26-9-8-25-6/h13-14,21H,7-12H2,1-6H3,(H2,20,22)
InChIKeyKWSYSJALHKAMKV-UHFFFAOYSA-N
MW389.49 g/mol
LogP1.42
Rot. Bonds13

About 1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate

1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate (PubChem CID 22085921) has the molecular formula C19H35NO7 and a molecular weight of 389.49 g/mol. Its IUPAC name is 1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate
PubChem CID22085921
Molecular FormulaC19H35NO7
Molecular Weight389.49 g/mol
Exact Mass389.24
IUPAC Name1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(C)(CC(C)C(N)=O)C(=O)OCCOC)C(=O)OC(C)CO
InChIInChI=1S/C19H35NO7/c1-7-18(4,17(24)27-14(3)11-21)12-19(5,10-13(2)15(20)22)16(23)26-9-8-25-6/h13-14,21H,7-12H2,1-6H3,(H2,20,22)
InChIKeyKWSYSJALHKAMKV-UHFFFAOYSA-N
XLogP1.42
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium
CID 58805543
1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate
CID 118260614
decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 58756334
1-O-[2-[2-(2,2-dimethylbutanoyloxy)propanoyloxy]ethyl] 5-O-(2-methoxyethyl) 4-(2-ethyl-2-methyl-3-oxobutyl)-2,2,4-trimethylpentanedioate
CID 88886787
1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 90276113
decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 130232997
[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
icosakis(2,3-dihydroxypropyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 167427928
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
cyclopentane;iron;2-methoxyethyl 4-cyclopentyl-7-(dimethylamino)-2-ethyl-2,6-dimethyl-7-oxoheptanoate
CID 162288982
5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
CID 59107239

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate?
The IUPAC name of 1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate (CID 22085921) is 1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate.
What is the SMILES notation for 1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate?
The canonical SMILES for 1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate is CCC(C)(CC(C)(CC(C)C(N)=O)C(=O)OCCOC)C(=O)OC(C)CO.
What is the InChIKey of 1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate?
The InChIKey is KWSYSJALHKAMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO7/c1-7-18(4,17(24)27-14(3)11-21)12-19(5,10-13(2)15(20)22)16(23)26-9-8-25-6/h13-14,21H,7-12H2,1-6H3,(H2,20,22).
What are the key properties of 1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate?
1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate has a molecular weight of 389.49 g/mol, XLogP of 1.42, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate is sourced from PubChem (CID 22085921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).