3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid

C9H18N2O6 — CID 90177526

IUPAC3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid
SMILESCC(CN)C(=O)O.CN[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.C4H9NO2/c1-6-3(5(9)10)2-4(7)8;1-3(2-5)4(6)7/h3,6H,2H2,1H3,(H,7,8)(H,9,10);3H,2,5H2,1H3,(H,6,7)/t3-;/m0./s1
InChIKeyXKEHCESGIZAXEI-DFWYDOINSA-N
MW250.25 g/mol
LogP-1.20
Rot. Bonds6

About 3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid

3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid (PubChem CID 90177526) has the molecular formula C9H18N2O6 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid.

Molecular Properties

Compound Name3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid
PubChem CID90177526
Molecular FormulaC9H18N2O6
Molecular Weight250.25 g/mol
Exact Mass250.12
IUPAC Name3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid
SMILESCC(CN)C(=O)O.CN[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.C4H9NO2/c1-6-3(5(9)10)2-4(7)8;1-3(2-5)4(6)7/h3,6H,2H2,1H3,(H,7,8)(H,9,10);3H,2,5H2,1H3,(H,6,7)/t3-;/m0./s1
InChIKeyXKEHCESGIZAXEI-DFWYDOINSA-N
XLogP-1.20
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-1.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

ethene;2-(methylamino)butanedioic acid
CID 174781740
5-amino-2-(methylamino)hexanoic acid
CID 139342913
(3S)-4-aminooxy-3-(methylamino)-4-oxobutanoic acid
CID 90914641
(3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid
CID 168861286
3-[(3-amino-2-methylpropanoyl)amino]butanoic acid
CID 62670881
3-amino-2-methylpropanamide;3-amino-2-methylpropanoic acid
CID 161117685
(2R)-2-(methylamino)pentanoic acid
CID 15677248
(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
CID 18394492
2-(1-iodoethylamino)butanedioic acid
CID 155084761
(2S)-2-(2-aminoethylamino)butanedioic acid;hydrochloride
CID 171935544
2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid
CID 22590659
(2S)-2-[(3-amino-2-hydroxypropyl)amino]butanedioic acid
CID 131850253

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid?
The IUPAC name of 3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid (CID 90177526) is 3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid.
What is the SMILES notation for 3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid?
The canonical SMILES for 3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid is CC(CN)C(=O)O.CN[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of 3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid?
The InChIKey is XKEHCESGIZAXEI-DFWYDOINSA-N. The full InChI is InChI=1S/C5H9NO4.C4H9NO2/c1-6-3(5(9)10)2-4(7)8;1-3(2-5)4(6)7/h3,6H,2H2,1H3,(H,7,8)(H,9,10);3H,2,5H2,1H3,(H,6,7)/t3-;/m0./s1.
What are the key properties of 3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid?
3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid has a molecular weight of 250.25 g/mol, XLogP of -1.20, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid is sourced from PubChem (CID 90177526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).