2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid

C6H11NO4 — CID 150035769

IUPAC2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(CN)C(=O)O
InChIInChI=1S/C6H11NO4/c1-6(3-7,4(8)9)5(10)11-2/h3,7H2,1-2H3,(H,8,9)
InChIKeyDIFJYZQCDXDMOH-UHFFFAOYSA-N
MW161.16 g/mol
LogP-0.79
Rot. Bonds3

About 2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid

2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 150035769) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID150035769
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(CN)C(=O)O
InChIInChI=1S/C6H11NO4/c1-6(3-7,4(8)9)5(10)11-2/h3,7H2,1-2H3,(H,8,9)
InChIKeyDIFJYZQCDXDMOH-UHFFFAOYSA-N
XLogP-0.79
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride
CID 146155521
(2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 54139395
13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid
CID 87187225
methyl 3-amino-2-bromo-2-methylpropanoate
CID 175431488
4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid
CID 114899523
2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899466
2-methoxycarbonyl-2,4-dimethylheptanoic acid
CID 114899555
2-[(1-acetylcyclopropyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 20595003
3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid
CID 114899673
3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride
CID 88675587
methyl 3-amino-2-(chloroamino)-2-methylpropanoate;hydrochloride
CID 86659087
methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate
CID 131227877

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid (CID 150035769) is 2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid is COC(=O)C(C)(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is DIFJYZQCDXDMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c1-6(3-7,4(8)9)5(10)11-2/h3,7H2,1-2H3,(H,8,9).
What are the key properties of 2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 161.16 g/mol, XLogP of -0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 150035769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).