(2S)-3-methyl-2-(propylideneamino)butanoic acid

C8H15NO2 — CID 131224038

IUPAC(2S)-3-methyl-2-(propylideneamino)butanoic acid
SMILESCC/C=N/[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H15NO2/c1-4-5-9-7(6(2)3)8(10)11/h5-7H,4H2,1-3H3,(H,10,11)/b9-5+/t7-/m0/s1
InChIKeyRTDOJYFHLWFLOK-JGESFRBXSA-N
MW157.21 g/mol
LogP1.58
Rot. Bonds4

About (2S)-3-methyl-2-(propylideneamino)butanoic acid

(2S)-3-methyl-2-(propylideneamino)butanoic acid (PubChem CID 131224038) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is (2S)-3-methyl-2-(propylideneamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(propylideneamino)butanoic acid
PubChem CID131224038
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name(2S)-3-methyl-2-(propylideneamino)butanoic acid
SMILESCC/C=N/[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H15NO2/c1-4-5-9-7(6(2)3)8(10)11/h5-7H,4H2,1-3H3,(H,10,11)/b9-5+/t7-/m0/s1
InChIKeyRTDOJYFHLWFLOK-JGESFRBXSA-N
XLogP1.58
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.58
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-methyl-2-(propylideneamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(propylideneamino)butanoic acid (CID 131224038) is (2S)-3-methyl-2-(propylideneamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(propylideneamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(propylideneamino)butanoic acid is CC/C=N/[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(propylideneamino)butanoic acid?
The InChIKey is RTDOJYFHLWFLOK-JGESFRBXSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-5-9-7(6(2)3)8(10)11/h5-7H,4H2,1-3H3,(H,10,11)/b9-5+/t7-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(propylideneamino)butanoic acid?
(2S)-3-methyl-2-(propylideneamino)butanoic acid has a molecular weight of 157.21 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(propylideneamino)butanoic acid is sourced from PubChem (CID 131224038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).