(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid

C10H19NO4 — CID 54041640

IUPAC(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)[C@H](CCC(=O)O)NC(C)(C)C
InChIInChI=1S/C10H19NO4/c1-10(2,3)11-7(9(14)15-4)5-6-8(12)13/h7,11H,5-6H2,1-4H3,(H,12,13)/t7-/m0/s1
InChIKeyLMTKLJGVIABLDS-ZETCQYMHSA-N
MW217.26 g/mol
LogP0.78
Rot. Bonds5

About (4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid

(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid (PubChem CID 54041640) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is (4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid
PubChem CID54041640
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)[C@H](CCC(=O)O)NC(C)(C)C
InChIInChI=1S/C10H19NO4/c1-10(2,3)11-7(9(14)15-4)5-6-8(12)13/h7,11H,5-6H2,1-4H3,(H,12,13)/t7-/m0/s1
InChIKeyLMTKLJGVIABLDS-ZETCQYMHSA-N
XLogP0.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid;hydrochloride
CID 164588662
(3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid
CID 162074248
(2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid
CID 59763153
4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoic acid
CID 82348044
4-(butylamino)-5-methoxy-5-oxopentanoic acid
CID 174549322
4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 87722888
(2R)-2-(tert-butylamino)-5-ethoxy-5-oxopentanoic acid
CID 154614545
(4R)-4-hydroxy-5-methoxy-5-oxopentanoic acid
CID 92975324
(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988
dimethyl 2-(tert-butylamino)pentanedioate;ethane;formic acid;heptane
CID 143896151
2-(1,1-dihydroxyethylamino)pentanedioic acid
CID 87961952
(4S)-4-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58427308

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid (CID 54041640) is (4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid is COC(=O)[C@H](CCC(=O)O)NC(C)(C)C.
What is the InChIKey of (4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid?
The InChIKey is LMTKLJGVIABLDS-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H19NO4/c1-10(2,3)11-7(9(14)15-4)5-6-8(12)13/h7,11H,5-6H2,1-4H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid?
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid has a molecular weight of 217.26 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 54041640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).