(2S)-3,3-dimethyl-2-(methylideneamino)butanoic acid

C7H13NO2 — CID 89419772

IUPAC(2S)-3,3-dimethyl-2-(methylideneamino)butanoic acid
SMILESC=N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C7H13NO2/c1-7(2,3)5(8-4)6(9)10/h5H,4H2,1-3H3,(H,9,10)/t5-/m1/s1
InChIKeyHEEXKBXJISBYJK-RXMQYKEDSA-N
MW143.19 g/mol
LogP1.19
Rot. Bonds2

About (2S)-3,3-dimethyl-2-(methylideneamino)butanoic acid

(2S)-3,3-dimethyl-2-(methylideneamino)butanoic acid (PubChem CID 89419772) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(methylideneamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(methylideneamino)butanoic acid
PubChem CID89419772
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name(2S)-3,3-dimethyl-2-(methylideneamino)butanoic acid
SMILESC=N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C7H13NO2/c1-7(2,3)5(8-4)6(9)10/h5H,4H2,1-3H3,(H,9,10)/t5-/m1/s1
InChIKeyHEEXKBXJISBYJK-RXMQYKEDSA-N
XLogP1.19
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(methylideneamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(methylideneamino)butanoic acid (CID 89419772) is (2S)-3,3-dimethyl-2-(methylideneamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(methylideneamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(methylideneamino)butanoic acid is C=N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-(methylideneamino)butanoic acid?
The InChIKey is HEEXKBXJISBYJK-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H13NO2/c1-7(2,3)5(8-4)6(9)10/h5H,4H2,1-3H3,(H,9,10)/t5-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(methylideneamino)butanoic acid?
(2S)-3,3-dimethyl-2-(methylideneamino)butanoic acid has a molecular weight of 143.19 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(methylideneamino)butanoic acid is sourced from PubChem (CID 89419772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).