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

C9H17NO2 — CID 14469825

IUPAC(2S)-3-methyl-2-(2-methylpropylideneamino)butanoic acid
SMILESCC(C)/C=N/[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)5-10-8(7(3)4)9(11)12/h5-8H,1-4H3,(H,11,12)/b10-5+/t8-/m0/s1
InChIKeyNNSCFSWXZPTUGB-SMSHQHMSSA-N
MW171.24 g/mol
LogP1.82
Rot. Bonds4

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

(2S)-3-methyl-2-(2-methylpropylideneamino)butanoic acid (PubChem CID 14469825) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (2S)-3-methyl-2-(2-methylpropylideneamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(2-methylpropylideneamino)butanoic acid
PubChem CID14469825
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(2S)-3-methyl-2-(2-methylpropylideneamino)butanoic acid
SMILESCC(C)/C=N/[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)5-10-8(7(3)4)9(11)12/h5-8H,1-4H3,(H,11,12)/b10-5+/t8-/m0/s1
InChIKeyNNSCFSWXZPTUGB-SMSHQHMSSA-N
XLogP1.82
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.82
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-(2-methylpropylideneamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(2-methylpropylideneamino)butanoic acid (CID 14469825) is (2S)-3-methyl-2-(2-methylpropylideneamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(2-methylpropylideneamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(2-methylpropylideneamino)butanoic acid is CC(C)/C=N/[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(2-methylpropylideneamino)butanoic acid?
The InChIKey is NNSCFSWXZPTUGB-SMSHQHMSSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(2)5-10-8(7(3)4)9(11)12/h5-8H,1-4H3,(H,11,12)/b10-5+/t8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(2-methylpropylideneamino)butanoic acid?
(2S)-3-methyl-2-(2-methylpropylideneamino)butanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.82, 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-(2-methylpropylideneamino)butanoic acid is sourced from PubChem (CID 14469825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).