2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid

C13H25NO5 — CID 157158561

IUPAC2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid
SMILESCC(C)(C)NC(CCC(=O)CC(CO)CO)C(=O)O
InChIInChI=1S/C13H25NO5/c1-13(2,3)14-11(12(18)19)5-4-10(17)6-9(7-15)8-16/h9,11,14-16H,4-8H2,1-3H3,(H,18,19)
InChIKeyHWLUZHSYDWRJAQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.17
Rot. Bonds9

About 2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid

2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid (PubChem CID 157158561) has the molecular formula C13H25NO5 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid.

Molecular Properties

Compound Name2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid
PubChem CID157158561
Molecular FormulaC13H25NO5
Molecular Weight275.35 g/mol
Exact Mass275.17
IUPAC Name2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid
SMILESCC(C)(C)NC(CCC(=O)CC(CO)CO)C(=O)O
InChIInChI=1S/C13H25NO5/c1-13(2,3)14-11(12(18)19)5-4-10(17)6-9(7-15)8-16/h9,11,14-16H,4-8H2,1-3H3,(H,18,19)
InChIKeyHWLUZHSYDWRJAQ-UHFFFAOYSA-N
XLogP0.17
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-7-methyl-4-(methylamino)-5-oxooctanoic acid
CID 23519315
(2S)-2-amino-10-(carboxymethylamino)-6-ethyl-5,10-dioxodecanoic acid
CID 54080559
(2S)-2-(hexanoylamino)-6-methyl-5-oxoheptanoic acid
CID 58663958
(2S)-2-(ethylamino)-3-(2-oxocyclopentyl)propanoic acid
CID 69908758
2-(Hexanoylamino)-6-methyl-5-oxoheptanoic acid
CID 72386058
2-(Tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid
CID 87065300
6-Methyl-2-(methylamino)-5-oxoheptanoic acid
CID 88590763
4-Hydroxy-6-methyl-2-(methylamino)-5-oxoheptanoic acid
CID 88590839
6-Methyl-4-(2-methylbutan-2-ylamino)-5-oxoheptanoic acid
CID 88864910
6-[(1-Carboxy-5,5-dimethyl-4-oxohexyl)amino]-2,2,4,4,6-pentamethyl-5-oxoheptanoic acid
CID 89037946
2-Amino-6-[(7-amino-6-oxooctyl)amino]-6-methyl-5-oxooctanoic acid
CID 89064723
2-Amino-6-[(7-amino-7-methyl-6-oxononyl)amino]-6-methyl-5-oxooctanoic acid
CID 89064724

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid?
The IUPAC name of 2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid (CID 157158561) is 2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid.
What is the SMILES notation for 2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid?
The canonical SMILES for 2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid is CC(C)(C)NC(CCC(=O)CC(CO)CO)C(=O)O.
What is the InChIKey of 2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid?
The InChIKey is HWLUZHSYDWRJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5/c1-13(2,3)14-11(12(18)19)5-4-10(17)6-9(7-15)8-16/h9,11,14-16H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid?
2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid has a molecular weight of 275.35 g/mol, XLogP of 0.17, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-8-hydroxy-7-(hydroxymethyl)-5-oxooctanoic acid is sourced from PubChem (CID 157158561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).