2-(methylamino)butanedioic acid

C5H9NO4 — CID 4376

IUPAC2-(methylamino)butanedioic acid
SMILESCNC(CC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)
InChIKeyHOKKHZGPKSLGJE-UHFFFAOYSA-N
MW147.13 g/mol
LogP-0.87
Rot. Bonds4

About 2-(methylamino)butanedioic acid

2-(methylamino)butanedioic acid (PubChem CID 4376) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is 2-(methylamino)butanedioic acid.

Molecular Properties

Compound Name2-(methylamino)butanedioic acid
PubChem CID4376
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC Name2-(methylamino)butanedioic acid
SMILESCNC(CC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)
InChIKeyHOKKHZGPKSLGJE-UHFFFAOYSA-N
XLogP-0.87
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Nmda
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N-acetyl-DL-aspartic acid
CID 97508
Aspergillomarasmine A
CID 197028
N-formyl-L-aspartic acid
CID 88052
(S)-2-(((S)-2-(((S)-2-Amino-2-carboxyethyl)amino)-2-carboxyethyl)amino)succinic acid
CID 129078576
Ureidosuccinic acid
CID 279
Dimethyl aspartic acid
CID 12774059
[(1S)-1,2-dicarboxyethyl]azanium
CID 70701347
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CID 3080847

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)butanedioic acid?
The IUPAC name of 2-(methylamino)butanedioic acid (CID 4376) is 2-(methylamino)butanedioic acid.
What is the SMILES notation for 2-(methylamino)butanedioic acid?
The canonical SMILES for 2-(methylamino)butanedioic acid is CNC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(methylamino)butanedioic acid?
The InChIKey is HOKKHZGPKSLGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 2-(methylamino)butanedioic acid?
2-(methylamino)butanedioic acid has a molecular weight of 147.13 g/mol, XLogP of -0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)butanedioic acid is sourced from PubChem (CID 4376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).