4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid

C17H33NO4 — CID 139889658

IUPAC4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCN(C)C(=O)C(O)CC(=O)O
InChIInChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-18(2)17(22)15(19)14-16(20)21/h15,19H,3-14H2,1-2H3,(H,20,21)
InChIKeyANDSRUISKDLTGM-UHFFFAOYSA-N
MW315.45 g/mol
LogP3.20
Rot. Bonds14

About 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid

4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid (PubChem CID 139889658) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid
PubChem CID139889658
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Name4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCN(C)C(=O)C(O)CC(=O)O
InChIInChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-18(2)17(22)15(19)14-16(20)21/h15,19H,3-14H2,1-2H3,(H,20,21)
InChIKeyANDSRUISKDLTGM-UHFFFAOYSA-N
XLogP3.20
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid
CID 115164692
acetyl 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoate
CID 139889656
3-amino-2-hydroxy-N-methyl-N-pentylpropanamide
CID 115180815
2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid
CID 174596527
hexadecyl(methyl)carbamic acid
CID 15173799
(2R,3S)-2,3-dihydroxy-N-methyl-N-pentylbutanamide
CID 143155247
N,N'-diheptyl-2-methoxy-N,N'-dimethylpropanediamide
CID 614798
3-[methyl(pentyl)amino]butanoic acid
CID 43537465
3-(dioctylamino)butanoic acid
CID 101313450
3-[di(icosyl)amino]butanoic acid
CID 101313989
3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid
CID 115186289
N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide
CID 87219265

Frequently Asked Questions

What is the IUPAC name of 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid (CID 139889658) is 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid is CCCCCCCCCCCCN(C)C(=O)C(O)CC(=O)O.
What is the InChIKey of 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid?
The InChIKey is ANDSRUISKDLTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-18(2)17(22)15(19)14-16(20)21/h15,19H,3-14H2,1-2H3,(H,20,21).
What are the key properties of 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid?
4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid has a molecular weight of 315.45 g/mol, XLogP of 3.20, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 139889658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).