3-methyl-2-[1-[(methylideneamino)methylimino]propan-2-ylideneamino]butanoic acid

C10H17N3O2 — CID 91311364

IUPAC3-methyl-2-[1-[(methylideneamino)methylimino]propan-2-ylideneamino]butanoic acid
SMILESC=NCN=C/C(C)=N/C(C(=O)O)C(C)C
InChIInChI=1S/C10H17N3O2/c1-7(2)9(10(14)15)13-8(3)5-12-6-11-4/h5,7,9H,4,6H2,1-3H3,(H,14,15)/b12-5?,13-8+
InChIKeyGAEGGGCIVKDOML-UIVKRQBBSA-N
MW211.26 g/mol
LogP1.29
Rot. Bonds6

About 3-methyl-2-[1-[(methylideneamino)methylimino]propan-2-ylideneamino]butanoic acid

3-methyl-2-[1-[(methylideneamino)methylimino]propan-2-ylideneamino]butanoic acid (PubChem CID 91311364) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-methyl-2-[1-[(methylideneamino)methylimino]propan-2-ylideneamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[1-[(methylideneamino)methylimino]propan-2-ylideneamino]butanoic acid
PubChem CID91311364
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name3-methyl-2-[1-[(methylideneamino)methylimino]propan-2-ylideneamino]butanoic acid
SMILESC=NCN=C/C(C)=N/C(C(=O)O)C(C)C
InChIInChI=1S/C10H17N3O2/c1-7(2)9(10(14)15)13-8(3)5-12-6-11-4/h5,7,9H,4,6H2,1-3H3,(H,14,15)/b12-5?,13-8+
InChIKeyGAEGGGCIVKDOML-UIVKRQBBSA-N
XLogP1.29
TPSA74.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-2-(methylideneamino)butanoic acid
CID 55300998
sodium 2-amino-N-[(1S)-1-carboxy-2-methylpropyl]ethanimidate
CID 100986811
2-hydroxypropanoic acid;tetrahydrate
CID 141343914
azane;bis(2-hydroxypropanoic acid);dihydrate
CID 175182487
Calciumlactatepentahydrate
CID 87103201
chromium;2-hydroxypropanoic acid;trihydrate
CID 173468651
2-(diaminomethylideneamino)propanoic acid;hydrate
CID 141309019
2-hydroxypropanoic acid
CID 87075455
azane;2-methylpropanoic acid;hydrate
CID 161320294
2-[[5-(hydroxymethyl)oxolan-2-yl]methylideneamino]-3-methylbutanoic acid
CID 137319790
calcium;hydride;2-hydroxypropanoic acid;tetrahydrate
CID 173372729
calcium;hydride;2-hydroxypropanoic acid;dihydrate
CID 173144735

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-[(methylideneamino)methylimino]propan-2-ylideneamino]butanoic acid?
The IUPAC name of 3-methyl-2-[1-[(methylideneamino)methylimino]propan-2-ylideneamino]butanoic acid (CID 91311364) is 3-methyl-2-[1-[(methylideneamino)methylimino]propan-2-ylideneamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[1-[(methylideneamino)methylimino]propan-2-ylideneamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[1-[(methylideneamino)methylimino]propan-2-ylideneamino]butanoic acid is C=NCN=C/C(C)=N/C(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[1-[(methylideneamino)methylimino]propan-2-ylideneamino]butanoic acid?
The InChIKey is GAEGGGCIVKDOML-UIVKRQBBSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-7(2)9(10(14)15)13-8(3)5-12-6-11-4/h5,7,9H,4,6H2,1-3H3,(H,14,15)/b12-5?,13-8+.
What are the key properties of 3-methyl-2-[1-[(methylideneamino)methylimino]propan-2-ylideneamino]butanoic acid?
3-methyl-2-[1-[(methylideneamino)methylimino]propan-2-ylideneamino]butanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-[(methylideneamino)methylimino]propan-2-ylideneamino]butanoic acid is sourced from PubChem (CID 91311364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).