4-[bis(2-hydroxyethyl)amino]-2-methyl-4-oxobutanoic acid

C9H17NO5 — CID 158712183

IUPAC4-[bis(2-hydroxyethyl)amino]-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)N(CCO)CCO)C(=O)O
InChIInChI=1S/C9H17NO5/c1-7(9(14)15)6-8(13)10(2-4-11)3-5-12/h7,11-12H,2-6H2,1H3,(H,14,15)
InChIKeyRLDAWLMCPYFAEF-UHFFFAOYSA-N
MW219.24 g/mol
LogP-1.09
Rot. Bonds7

About 4-[bis(2-hydroxyethyl)amino]-2-methyl-4-oxobutanoic acid

4-[bis(2-hydroxyethyl)amino]-2-methyl-4-oxobutanoic acid (PubChem CID 158712183) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)amino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)amino]-2-methyl-4-oxobutanoic acid
PubChem CID158712183
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name4-[bis(2-hydroxyethyl)amino]-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)N(CCO)CCO)C(=O)O
InChIInChI=1S/C9H17NO5/c1-7(9(14)15)6-8(13)10(2-4-11)3-5-12/h7,11-12H,2-6H2,1H3,(H,14,15)
InChIKeyRLDAWLMCPYFAEF-UHFFFAOYSA-N
XLogP-1.09
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[butanoyl(2-hydroxyethyl)amino]-2-methylpropanoic acid
CID 82323422
5-[ethyl(2-hydroxyethyl)amino]-3-methyl-5-oxopentanoic acid
CID 62965425
N,N,N',N'-tetrakis(2-hydroxyethyl)-2-(3-hydroxypropylamino)butanediamide
CID 101335572
2,6-dimethyl-4-oxoheptanedioic acid
CID 19810818
3-amino-N-hexyl-N-(2-hydroxyethyl)butanamide
CID 60963416
2-methyl-4-[methyl(4-methylpentyl)amino]-4-oxobutanoic acid
CID 115165193
2-hydroxyethyl(2-methylpropyl)carbamic acid
CID 174562552
3-[3-hydroxypropyl(3-methylbutanoyl)amino]propanoic acid
CID 82324051
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
N,N-bis(2-hydroxyethyl)butanamide
CID 14455174
3-(aminomethyl)-N-(2-hydroxyethyl)-N-propylpentanamide
CID 81086704
N-benzyl-N-(2-hydroxyethyl)-3-phenylbutanamide
CID 110878165

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyethyl)amino]-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[bis(2-hydroxyethyl)amino]-2-methyl-4-oxobutanoic acid (CID 158712183) is 4-[bis(2-hydroxyethyl)amino]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)amino]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[bis(2-hydroxyethyl)amino]-2-methyl-4-oxobutanoic acid is CC(CC(=O)N(CCO)CCO)C(=O)O.
What is the InChIKey of 4-[bis(2-hydroxyethyl)amino]-2-methyl-4-oxobutanoic acid?
The InChIKey is RLDAWLMCPYFAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5/c1-7(9(14)15)6-8(13)10(2-4-11)3-5-12/h7,11-12H,2-6H2,1H3,(H,14,15).
What are the key properties of 4-[bis(2-hydroxyethyl)amino]-2-methyl-4-oxobutanoic acid?
4-[bis(2-hydroxyethyl)amino]-2-methyl-4-oxobutanoic acid has a molecular weight of 219.24 g/mol, XLogP of -1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)amino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 158712183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).