2-(methylaminomethyl)butanedioic acid

C6H11NO4 — CID 84651177

IUPAC2-(methylaminomethyl)butanedioic acid
SMILESCNCC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H11NO4/c1-7-3-4(6(10)11)2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyPMTXTWPFGYZVFL-UHFFFAOYSA-N
MW161.16 g/mol
LogP-0.62
Rot. Bonds5

About 2-(methylaminomethyl)butanedioic acid

2-(methylaminomethyl)butanedioic acid (PubChem CID 84651177) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-(methylaminomethyl)butanedioic acid.

Molecular Properties

Compound Name2-(methylaminomethyl)butanedioic acid
PubChem CID84651177
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name2-(methylaminomethyl)butanedioic acid
SMILESCNCC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H11NO4/c1-7-3-4(6(10)11)2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyPMTXTWPFGYZVFL-UHFFFAOYSA-N
XLogP-0.62
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

cis-3,4-Pyrrolidinedicarboxylic acid
CID 1515155
Pyrrolidine-3,4-dicarboxylic Acid
CID 5067945
rac-(3R,4R)-pyrrolidine-3,4-dicarboxylic acid hydrochloride, trans
CID 121553722
(3r,4r)-Pyrrolidine-3,4-dicarboxylic acid
CID 54002055
3-Fluoropyrrolidine-3,4-dicarboxylic acid
CID 165465932
Pyrrolidine-3,4-dicarboxylic acid monomethyl ester
CID 12963323
trans-4-(Methoxycarbonyl)-pyrrolidine-3-carboxylic Acid
CID 12963324
2-(Aminomethyl)butanedioic acid
CID 21266755
2-[(Dimethylamino)methyl]butanedioic acid
CID 45071635
2-[(Propan-2-ylamino)methyl]butanedioic acid
CID 45376166
2-(Methylaminomethyl)butanoic acid
CID 53803745
4-(Ethylamino)-2-methylbutanoic acid
CID 54099328

Frequently Asked Questions

What is the IUPAC name of 2-(methylaminomethyl)butanedioic acid?
The IUPAC name of 2-(methylaminomethyl)butanedioic acid (CID 84651177) is 2-(methylaminomethyl)butanedioic acid.
What is the SMILES notation for 2-(methylaminomethyl)butanedioic acid?
The canonical SMILES for 2-(methylaminomethyl)butanedioic acid is CNCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(methylaminomethyl)butanedioic acid?
The InChIKey is PMTXTWPFGYZVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c1-7-3-4(6(10)11)2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-(methylaminomethyl)butanedioic acid?
2-(methylaminomethyl)butanedioic acid has a molecular weight of 161.16 g/mol, XLogP of -0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylaminomethyl)butanedioic acid is sourced from PubChem (CID 84651177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).