2-(methylcarbamoyl)butanedioic acid

C6H9NO5 — CID 163667054

IUPAC2-(methylcarbamoyl)butanedioic acid
SMILESCNC(=O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C6H9NO5/c1-7-5(10)3(6(11)12)2-4(8)9/h3H,2H2,1H3,(H,7,10)(H,8,9)(H,11,12)
InChIKeyIZJGLUVDWOSJPM-UHFFFAOYSA-N
MW175.14 g/mol
LogP-1.09
Rot. Bonds4

About 2-(methylcarbamoyl)butanedioic acid

2-(methylcarbamoyl)butanedioic acid (PubChem CID 163667054) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is 2-(methylcarbamoyl)butanedioic acid.

Molecular Properties

Compound Name2-(methylcarbamoyl)butanedioic acid
PubChem CID163667054
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Name2-(methylcarbamoyl)butanedioic acid
SMILESCNC(=O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C6H9NO5/c1-7-5(10)3(6(11)12)2-4(8)9/h3H,2H2,1H3,(H,7,10)(H,8,9)(H,11,12)
InChIKeyIZJGLUVDWOSJPM-UHFFFAOYSA-N
XLogP-1.09
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid
CID 147876224
3-iodosulfanyl-4-(methylamino)-4-oxobutanoic acid
CID 134572230
4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid
CID 23556652
3-acetylpentanedioic acid
CID 19838981
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134578735
3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid
CID 62232320
3-[ethyl-[1-(methylamino)-1-oxopropan-2-yl]amino]butanoic acid
CID 62826739
ethene;2-(methylamino)butanedioic acid
CID 174781740
2-(methylaminomethyl)butanedioic acid
CID 84651177
2,3-dihydroxy-4-(methylamino)-4-oxobutanoic acid
CID 59089626
CID 170842918
CID 170842918
2-penta-1,3-dien-3-ylbutanedioic acid
CID 173235520

Frequently Asked Questions

What is the IUPAC name of 2-(methylcarbamoyl)butanedioic acid?
The IUPAC name of 2-(methylcarbamoyl)butanedioic acid (CID 163667054) is 2-(methylcarbamoyl)butanedioic acid.
What is the SMILES notation for 2-(methylcarbamoyl)butanedioic acid?
The canonical SMILES for 2-(methylcarbamoyl)butanedioic acid is CNC(=O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(methylcarbamoyl)butanedioic acid?
The InChIKey is IZJGLUVDWOSJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5/c1-7-5(10)3(6(11)12)2-4(8)9/h3H,2H2,1H3,(H,7,10)(H,8,9)(H,11,12).
What are the key properties of 2-(methylcarbamoyl)butanedioic acid?
2-(methylcarbamoyl)butanedioic acid has a molecular weight of 175.14 g/mol, XLogP of -1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylcarbamoyl)butanedioic acid is sourced from PubChem (CID 163667054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).