2-(18-amino-15,17-dihydroxy-4,8-dimethylnonadecan-6-yl)oxycarbonylbutanedioic acid

C26H49NO8 — CID 122227141

IUPAC2-(18-amino-15,17-dihydroxy-4,8-dimethylnonadecan-6-yl)oxycarbonylbutanedioic acid
SMILESCCCC(C)CC(CC(C)CCCCCCC(O)CC(O)C(C)N)OC(=O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C26H49NO8/c1-5-10-17(2)13-21(35-26(34)22(25(32)33)16-24(30)31)14-18(3)11-8-6-7-9-12-20(28)15-23(29)19(4)27/h17-23,28-29H,5-16,27H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyINSBNZKWZLMJQU-UHFFFAOYSA-N
MW503.68 g/mol
LogP3.73
Rot. Bonds21

About 2-(18-amino-15,17-dihydroxy-4,8-dimethylnonadecan-6-yl)oxycarbonylbutanedioic acid

2-(18-amino-15,17-dihydroxy-4,8-dimethylnonadecan-6-yl)oxycarbonylbutanedioic acid (PubChem CID 122227141) has the molecular formula C26H49NO8 and a molecular weight of 503.68 g/mol. Its IUPAC name is 2-(18-amino-15,17-dihydroxy-4,8-dimethylnonadecan-6-yl)oxycarbonylbutanedioic acid.

Molecular Properties

Compound Name2-(18-amino-15,17-dihydroxy-4,8-dimethylnonadecan-6-yl)oxycarbonylbutanedioic acid
PubChem CID122227141
Molecular FormulaC26H49NO8
Molecular Weight503.68 g/mol
Exact Mass503.35
IUPAC Name2-(18-amino-15,17-dihydroxy-4,8-dimethylnonadecan-6-yl)oxycarbonylbutanedioic acid
SMILESCCCC(C)CC(CC(C)CCCCCCC(O)CC(O)C(C)N)OC(=O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C26H49NO8/c1-5-10-17(2)13-21(35-26(34)22(25(32)33)16-24(30)31)14-18(3)11-8-6-7-9-12-20(28)15-23(29)19(4)27/h17-23,28-29H,5-16,27H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyINSBNZKWZLMJQU-UHFFFAOYSA-N
XLogP3.73
TPSA167.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.68
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
CID 3432
(2R)-2-[2-[(3R,4R,5S,7S,14R,16S)-17-amino-5,14,16-trihydroxy-3,7-dimethylheptadecan-4-yl]oxy-2-oxoethyl]butanedioic acid
CID 162967875
3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid
CID 21335513
16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid
CID 118625913
3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid
CID 90927786
3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
2,3,5,11-tetrahydroxytetradecanoic acid
CID 163339317
(3S,5R)-3-amino-5-methyloctanoic acid;hydrochloride
CID 11701275
2-hydroxy-4-methylundecanoic acid
CID 87684052
9-amino-3-hydroxyundecanoic acid
CID 175426923
(3R,5R)-3,5-dihydroxydocosanoic acid
CID 102203188

Frequently Asked Questions

What is the IUPAC name of 2-(18-amino-15,17-dihydroxy-4,8-dimethylnonadecan-6-yl)oxycarbonylbutanedioic acid?
The IUPAC name of 2-(18-amino-15,17-dihydroxy-4,8-dimethylnonadecan-6-yl)oxycarbonylbutanedioic acid (CID 122227141) is 2-(18-amino-15,17-dihydroxy-4,8-dimethylnonadecan-6-yl)oxycarbonylbutanedioic acid.
What is the SMILES notation for 2-(18-amino-15,17-dihydroxy-4,8-dimethylnonadecan-6-yl)oxycarbonylbutanedioic acid?
The canonical SMILES for 2-(18-amino-15,17-dihydroxy-4,8-dimethylnonadecan-6-yl)oxycarbonylbutanedioic acid is CCCC(C)CC(CC(C)CCCCCCC(O)CC(O)C(C)N)OC(=O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(18-amino-15,17-dihydroxy-4,8-dimethylnonadecan-6-yl)oxycarbonylbutanedioic acid?
The InChIKey is INSBNZKWZLMJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO8/c1-5-10-17(2)13-21(35-26(34)22(25(32)33)16-24(30)31)14-18(3)11-8-6-7-9-12-20(28)15-23(29)19(4)27/h17-23,28-29H,5-16,27H2,1-4H3,(H,30,31)(H,32,33).
What are the key properties of 2-(18-amino-15,17-dihydroxy-4,8-dimethylnonadecan-6-yl)oxycarbonylbutanedioic acid?
2-(18-amino-15,17-dihydroxy-4,8-dimethylnonadecan-6-yl)oxycarbonylbutanedioic acid has a molecular weight of 503.68 g/mol, XLogP of 3.73, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18-amino-15,17-dihydroxy-4,8-dimethylnonadecan-6-yl)oxycarbonylbutanedioic acid is sourced from PubChem (CID 122227141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).