2-amino-4,4-dimethoxybutanoic acid

C6H13NO4 — CID 20649849

IUPAC2-amino-4,4-dimethoxybutanoic acid
SMILESCOC(CC(N)C(=O)O)OC
InChIInChI=1S/C6H13NO4/c1-10-5(11-2)3-4(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyJPCHAJMSYDQVMI-UHFFFAOYSA-N
MW163.17 g/mol
LogP-0.59
Rot. Bonds5

About 2-amino-4,4-dimethoxybutanoic acid

2-amino-4,4-dimethoxybutanoic acid (PubChem CID 20649849) has the molecular formula C6H13NO4 and a molecular weight of 163.17 g/mol. Its IUPAC name is 2-amino-4,4-dimethoxybutanoic acid.

Molecular Properties

Compound Name2-amino-4,4-dimethoxybutanoic acid
PubChem CID20649849
Molecular FormulaC6H13NO4
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name2-amino-4,4-dimethoxybutanoic acid
SMILESCOC(CC(N)C(=O)O)OC
InChIInChI=1S/C6H13NO4/c1-10-5(11-2)3-4(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyJPCHAJMSYDQVMI-UHFFFAOYSA-N
XLogP-0.59
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-methoxypentanoic acid
CID 21255646
(2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid
CID 54312308
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
2,4,6-triaminoheptanedioic acid
CID 71362819
2-amino-4-methylpentanoic acid;chromium
CID 88640601
2-amino-4-hydroxypentanoic acid
CID 14021586
(2S)-2-amino-4-methylpentanoic acid;hydrazine
CID 160824424
(2S)-2-amino-4-methylpentanoic acid;cerium
CID 86698944
CID 6369563
CID 6369563
(2S)-2-amino-4-methoxy-4-oxobutanoic acid;palladium
CID 87358992
(2R,4R)-2-amino-4-fluoropentanoic acid
CID 55283897
sodium;(2S)-2-amino-4-methylpentanoic acid;hydride
CID 173065319

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-dimethoxybutanoic acid?
The IUPAC name of 2-amino-4,4-dimethoxybutanoic acid (CID 20649849) is 2-amino-4,4-dimethoxybutanoic acid.
What is the SMILES notation for 2-amino-4,4-dimethoxybutanoic acid?
The canonical SMILES for 2-amino-4,4-dimethoxybutanoic acid is COC(CC(N)C(=O)O)OC.
What is the InChIKey of 2-amino-4,4-dimethoxybutanoic acid?
The InChIKey is JPCHAJMSYDQVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4/c1-10-5(11-2)3-4(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9).
What are the key properties of 2-amino-4,4-dimethoxybutanoic acid?
2-amino-4,4-dimethoxybutanoic acid has a molecular weight of 163.17 g/mol, XLogP of -0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4-dimethoxybutanoic acid is sourced from PubChem (CID 20649849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).