(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C10H19NO4 — CID 59154478

IUPAC(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCN(C)[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO4/c1-10(2,3)15-8(12)6-7(9(13)14)11(4)5/h7H,6H2,1-5H3,(H,13,14)/t7-/m0/s1
InChIKeyCETDQCFFXBFGHQ-ZETCQYMHSA-N
MW217.26 g/mol
LogP0.73
Rot. Bonds4

About (2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 59154478) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID59154478
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCN(C)[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO4/c1-10(2,3)15-8(12)6-7(9(13)14)11(4)5/h7H,6H2,1-5H3,(H,13,14)/t7-/m0/s1
InChIKeyCETDQCFFXBFGHQ-ZETCQYMHSA-N
XLogP0.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl aspartic acid
CID 12774059
Aspartic acid, N,N-dimethyl-
CID 331530
(2S)-2-(dimethylamino)-4-methoxy-4-oxobutanoicacidhydrochloride
CID 155943720
(2R)-4-(tert-butoxy)-2-(dimethylamino)-4-oxobutanoic acid
CID 165880804
1,2-Dicarboxyethyl(trimethyl)azanium
CID 21023394
Carboxymethyl betaine
CID 21881367
(2S)-2-(ditert-butylamino)butanedioic acid
CID 22818492
(2S)-2-(diethylamino)butanedioic acid
CID 54484291
Tri-boc-beta-alanine
CID 74084649
N-t-butyloxycarbonyl(boc)-aspartic acid
CID 129806183
(2R)-2-(dimethylamino)butanedioic acid
CID 15939205
2-(4-Ethyl-6,6-dimethyl-2-oxomorpholin-3-yl)acetic acid, trifluoroacetic acid
CID 165919475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 59154478) is (2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CN(C)[C@@H](CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is CETDQCFFXBFGHQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H19NO4/c1-10(2,3)15-8(12)6-7(9(13)14)11(4)5/h7H,6H2,1-5H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 217.26 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 59154478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).