(2S,7R)-7-(tert-butylamino)-2-(6,6-dimethylheptyl)-4-oxooctanedioic acid

C21H39NO5 — CID 158441499

IUPAC(2S,7R)-7-(tert-butylamino)-2-(6,6-dimethylheptyl)-4-oxooctanedioic acid
SMILESCC(C)(C)CCCCC[C@@H](CC(=O)CC[C@@H](NC(C)(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C21H39NO5/c1-20(2,3)13-9-7-8-10-15(18(24)25)14-16(23)11-12-17(19(26)27)22-21(4,5)6/h15,17,22H,7-14H2,1-6H3,(H,24,25)(H,26,27)/t15-,17+/m0/s1
InChIKeyHCWHNTVAWGGFGY-DOTOQJQBSA-N
MW385.55 g/mol
LogP4.26
Rot. Bonds13

About (2S,7R)-7-(tert-butylamino)-2-(6,6-dimethylheptyl)-4-oxooctanedioic acid

(2S,7R)-7-(tert-butylamino)-2-(6,6-dimethylheptyl)-4-oxooctanedioic acid (PubChem CID 158441499) has the molecular formula C21H39NO5 and a molecular weight of 385.55 g/mol. Its IUPAC name is (2S,7R)-7-(tert-butylamino)-2-(6,6-dimethylheptyl)-4-oxooctanedioic acid.

Molecular Properties

Compound Name(2S,7R)-7-(tert-butylamino)-2-(6,6-dimethylheptyl)-4-oxooctanedioic acid
PubChem CID158441499
Molecular FormulaC21H39NO5
Molecular Weight385.55 g/mol
Exact Mass385.28
IUPAC Name(2S,7R)-7-(tert-butylamino)-2-(6,6-dimethylheptyl)-4-oxooctanedioic acid
SMILESCC(C)(C)CCCCC[C@@H](CC(=O)CC[C@@H](NC(C)(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C21H39NO5/c1-20(2,3)13-9-7-8-10-15(18(24)25)14-16(23)11-12-17(19(26)27)22-21(4,5)6/h15,17,22H,7-14H2,1-6H3,(H,24,25)(H,26,27)/t15-,17+/m0/s1
InChIKeyHCWHNTVAWGGFGY-DOTOQJQBSA-N
XLogP4.26
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid
CID 162074248
(2R,7S)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide;(2S)-2-(6,6-dimethylheptanoylamino)-8-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-5-oxooctanoic acid
CID 162036519
2,9,9-trimethyldecanoic acid
CID 142774628
7-(4,4-dimethylpentoxy)-2,6-dimethyl-4,7-dioxoheptanoic acid;8-(4,4-dimethylpentoxy)-2,7-dimethyl-5,8-dioxooctanoic acid;methane
CID 160534636
2-(tert-butylamino)-4-hydroxybutanoic acid
CID 83695715
(2S)-2-(tert-butylamino)-5-(3,3-dimethylbutanoylamino)-5-oxopentanoic acid
CID 167342932
(2R)-2-(tert-butylamino)-5-ethoxy-5-oxopentanoic acid
CID 154614545
5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione
CID 157158562
2-(3,3-dimethylbutyl)butanedioic acid
CID 87993022
(2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid
CID 147169147
2-amino-8-(4,4-dimethylpentoxy)-7-methyl-5,8-dioxooctanoic acid
CID 158710731
10,10-dimethyl-2-(oxiran-2-ylmethyl)undecanoic acid
CID 162063224

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-7-(tert-butylamino)-2-(6,6-dimethylheptyl)-4-oxooctanedioic acid?
The IUPAC name of (2S,7R)-7-(tert-butylamino)-2-(6,6-dimethylheptyl)-4-oxooctanedioic acid (CID 158441499) is (2S,7R)-7-(tert-butylamino)-2-(6,6-dimethylheptyl)-4-oxooctanedioic acid.
What is the SMILES notation for (2S,7R)-7-(tert-butylamino)-2-(6,6-dimethylheptyl)-4-oxooctanedioic acid?
The canonical SMILES for (2S,7R)-7-(tert-butylamino)-2-(6,6-dimethylheptyl)-4-oxooctanedioic acid is CC(C)(C)CCCCC[C@@H](CC(=O)CC[C@@H](NC(C)(C)C)C(=O)O)C(=O)O.
What is the InChIKey of (2S,7R)-7-(tert-butylamino)-2-(6,6-dimethylheptyl)-4-oxooctanedioic acid?
The InChIKey is HCWHNTVAWGGFGY-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H39NO5/c1-20(2,3)13-9-7-8-10-15(18(24)25)14-16(23)11-12-17(19(26)27)22-21(4,5)6/h15,17,22H,7-14H2,1-6H3,(H,24,25)(H,26,27)/t15-,17+/m0/s1.
What are the key properties of (2S,7R)-7-(tert-butylamino)-2-(6,6-dimethylheptyl)-4-oxooctanedioic acid?
(2S,7R)-7-(tert-butylamino)-2-(6,6-dimethylheptyl)-4-oxooctanedioic acid has a molecular weight of 385.55 g/mol, XLogP of 4.26, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-7-(tert-butylamino)-2-(6,6-dimethylheptyl)-4-oxooctanedioic acid is sourced from PubChem (CID 158441499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).