(2S)-2-(methylideneamino)butanoic acid

C5H9NO2 — CID 163502880

IUPAC(2S)-2-(methylideneamino)butanoic acid
SMILESC=N[C@@H](CC)C(=O)O
InChIInChI=1S/C5H9NO2/c1-3-4(6-2)5(7)8/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeyCWFKYFPDOFMXFX-BYPYZUCNSA-N
MW115.13 g/mol
LogP0.55
Rot. Bonds3

About (2S)-2-(methylideneamino)butanoic acid

(2S)-2-(methylideneamino)butanoic acid (PubChem CID 163502880) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is (2S)-2-(methylideneamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylideneamino)butanoic acid
PubChem CID163502880
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name(2S)-2-(methylideneamino)butanoic acid
SMILESC=N[C@@H](CC)C(=O)O
InChIInChI=1S/C5H9NO2/c1-3-4(6-2)5(7)8/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeyCWFKYFPDOFMXFX-BYPYZUCNSA-N
XLogP0.55
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(methylideneamino)-3-sulfanylpropanoic acid
CID 87984598
2-(diaminomethylideneamino)butanoic acid;sulfuric acid
CID 175193978
(3R)-3-(methylideneamino)-4-sulfanylbutan-2-one
CID 89325211
2-azidopent-4-enoic acid
CID 77132005
(2S)-3-methyl-2-(methylideneamino)butanoic acid
CID 55300998
3-nitrosopentan-2-one
CID 54457186
(2S)-2-amino-3-ethylpentanoic acid
CID 10125066
CID 123134376
CID 123134376
CID 87086045
CID 87086045
ethane;2-ethylbutanoic acid
CID 142229949
(2S)-2-azidoheptanoic acid
CID 122577491
(2R)-1-hydroxy-1-oxobutane-2-diazonium
CID 87372653

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylideneamino)butanoic acid?
The IUPAC name of (2S)-2-(methylideneamino)butanoic acid (CID 163502880) is (2S)-2-(methylideneamino)butanoic acid.
What is the SMILES notation for (2S)-2-(methylideneamino)butanoic acid?
The canonical SMILES for (2S)-2-(methylideneamino)butanoic acid is C=N[C@@H](CC)C(=O)O.
What is the InChIKey of (2S)-2-(methylideneamino)butanoic acid?
The InChIKey is CWFKYFPDOFMXFX-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H9NO2/c1-3-4(6-2)5(7)8/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1.
What are the key properties of (2S)-2-(methylideneamino)butanoic acid?
(2S)-2-(methylideneamino)butanoic acid has a molecular weight of 115.13 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylideneamino)butanoic acid is sourced from PubChem (CID 163502880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).