3-(C,N-dimethylcarbonimidoyl)-4-methyliminopentanoic acid

C9H16N2O2 — CID 90820100

IUPAC3-(C,N-dimethylcarbonimidoyl)-4-methyliminopentanoic acid
SMILESC/N=C(\C)C(CC(=O)O)/C(C)=N/C
InChIInChI=1S/C9H16N2O2/c1-6(10-3)8(5-9(12)13)7(2)11-4/h8H,5H2,1-4H3,(H,12,13)/b10-6+,11-7+
InChIKeyMVZPQLADWZJVMV-JMQWPVDRSA-N
MW184.24 g/mol
LogP1.26
Rot. Bonds4

About 3-(C,N-dimethylcarbonimidoyl)-4-methyliminopentanoic acid

3-(C,N-dimethylcarbonimidoyl)-4-methyliminopentanoic acid (PubChem CID 90820100) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-(C,N-dimethylcarbonimidoyl)-4-methyliminopentanoic acid.

Molecular Properties

Compound Name3-(C,N-dimethylcarbonimidoyl)-4-methyliminopentanoic acid
PubChem CID90820100
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name3-(C,N-dimethylcarbonimidoyl)-4-methyliminopentanoic acid
SMILESC/N=C(\C)C(CC(=O)O)/C(C)=N/C
InChIInChI=1S/C9H16N2O2/c1-6(10-3)8(5-9(12)13)7(2)11-4/h8H,5H2,1-4H3,(H,12,13)/b10-6+,11-7+
InChIKeyMVZPQLADWZJVMV-JMQWPVDRSA-N
XLogP1.26
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(diacetylamino)pentanedioic acid
CID 89234095
3-acetylpentanedioic acid
CID 19838981
2-(methylcarbamoyl)butanedioic acid
CID 163667054
3-methylbutanoic acid
CID 20849036
(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
(2S,3S)-3-(C,N-dimethylcarbonimidoyl)-5-methyl-2-(2-methylpropyl)hexanoic acid
CID 144957620
argon;3-methylbutanoic acid
CID 158006921
CID 87948469
CID 87948469
2-penta-1,3-dien-3-ylbutanedioic acid
CID 173235520
3,4-dimethyl-5-oxohexanoic acid
CID 13348293
(3S)-3-hydroxy-4-methylpent-4-enoic acid
CID 75481565
3-methyl-4,5-dioxohexanoic acid
CID 141073391

Frequently Asked Questions

What is the IUPAC name of 3-(C,N-dimethylcarbonimidoyl)-4-methyliminopentanoic acid?
The IUPAC name of 3-(C,N-dimethylcarbonimidoyl)-4-methyliminopentanoic acid (CID 90820100) is 3-(C,N-dimethylcarbonimidoyl)-4-methyliminopentanoic acid.
What is the SMILES notation for 3-(C,N-dimethylcarbonimidoyl)-4-methyliminopentanoic acid?
The canonical SMILES for 3-(C,N-dimethylcarbonimidoyl)-4-methyliminopentanoic acid is C/N=C(\C)C(CC(=O)O)/C(C)=N/C.
What is the InChIKey of 3-(C,N-dimethylcarbonimidoyl)-4-methyliminopentanoic acid?
The InChIKey is MVZPQLADWZJVMV-JMQWPVDRSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-6(10-3)8(5-9(12)13)7(2)11-4/h8H,5H2,1-4H3,(H,12,13)/b10-6+,11-7+.
What are the key properties of 3-(C,N-dimethylcarbonimidoyl)-4-methyliminopentanoic acid?
3-(C,N-dimethylcarbonimidoyl)-4-methyliminopentanoic acid has a molecular weight of 184.24 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(C,N-dimethylcarbonimidoyl)-4-methyliminopentanoic acid is sourced from PubChem (CID 90820100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).