4-amino-2-(methylaminomethyl)-4-oxobutanoic acid

C6H12N2O3 — CID 89475350

IUPAC4-amino-2-(methylaminomethyl)-4-oxobutanoic acid
SMILESCNCC(CC(N)=O)C(=O)O
InChIInChI=1S/C6H12N2O3/c1-8-3-4(6(10)11)2-5(7)9/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)
InChIKeyXDIKLFXQLJBKIF-UHFFFAOYSA-N
MW160.17 g/mol
LogP-1.22
Rot. Bonds5

About 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid

4-amino-2-(methylaminomethyl)-4-oxobutanoic acid (PubChem CID 89475350) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(methylaminomethyl)-4-oxobutanoic acid
PubChem CID89475350
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Name4-amino-2-(methylaminomethyl)-4-oxobutanoic acid
SMILESCNCC(CC(N)=O)C(=O)O
InChIInChI=1S/C6H12N2O3/c1-8-3-4(6(10)11)2-5(7)9/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)
InChIKeyXDIKLFXQLJBKIF-UHFFFAOYSA-N
XLogP-1.22
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methylaminomethyl)butanedioic acid
CID 84651177
4-hydroxy-2-(methylaminomethyl)butanoic acid
CID 117236956
4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid
CID 79202743
4-amino-2-(methylaminomethyl)-4-oxobutanoic acid;1-methyl-2-oxo-1,3-diazinane-5-carboxylic acid;2-oxo-1,3-diazinane-5-carboxylic acid
CID 162061316
4-methoxy-2-(methylaminomethyl)butanoic acid
CID 117236960
(2R)-2-(ethylsulfanylmethyl)-3-(methylamino)propanoic acid
CID 59902215
2-(tert-butylsulfanylmethyl)-3-(methylamino)propanoic acid
CID 146645107
2-ethyl-N-methylbutanediamide
CID 89267144
2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]butanoic acid
CID 65224539
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624
methane;5-(methylamino)-3-(methylaminomethyl)-4-oxopentanoic acid
CID 160853020
methane;5-(methylamino)-3-(methylaminomethyl)-4-oxopentanoic acid
CID 157195550

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid (CID 89475350) is 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid is CNCC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid?
The InChIKey is XDIKLFXQLJBKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3/c1-8-3-4(6(10)11)2-5(7)9/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11).
What are the key properties of 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid?
4-amino-2-(methylaminomethyl)-4-oxobutanoic acid has a molecular weight of 160.17 g/mol, XLogP of -1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid is sourced from PubChem (CID 89475350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).