(E)-N-(2-Methylpropylidene)-L-valine

C9H17NO2 — CID 14469825

IUPAC(2S)-3-methyl-2-(2-methylpropylideneamino)butanoic acid
SMILESCC(C)C=N[C@@H](C(C)C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-6(2)5-10-8(7(3)4)9(11)12/h5-8H,1-4H3,(H,11,12)/t8-/m0/s1
InChIKeyNNSCFSWXZPTUGB-QMMMGPOBSA-N
MW171.24 g/mol
LogP2.00
Rot. Bonds4

About (E)-N-(2-Methylpropylidene)-L-valine

(E)-N-(2-Methylpropylidene)-L-valine (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(E)-N-(2-Methylpropylidene)-L-valine
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(C)C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-6(2)5-10-8(7(3)4)9(11)12/h5-8H,1-4H3,(H,11,12)/t8-/m0/s1
InChIKeyNNSCFSWXZPTUGB-QMMMGPOBSA-N
XLogP2.00
TPSA49.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity173

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-N-(2-Methylpropylidene)-L-valine?
The IUPAC name of (E)-N-(2-Methylpropylidene)-L-valine (CID 14469825) is (2S)-3-methyl-2-(2-methylpropylideneamino)butanoic acid.
What is the SMILES notation for (E)-N-(2-Methylpropylidene)-L-valine?
The canonical SMILES for (E)-N-(2-Methylpropylidene)-L-valine is CC(C)C=N[C@@H](C(C)C)C(=O)O.
What is the InChIKey of (E)-N-(2-Methylpropylidene)-L-valine?
The InChIKey is NNSCFSWXZPTUGB-QMMMGPOBSA-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)/t8-/m0/s1.
What are the key properties of (E)-N-(2-Methylpropylidene)-L-valine?
(E)-N-(2-Methylpropylidene)-L-valine has a molecular weight of 171.24 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-Methylpropylidene)-L-valine is sourced from PubChem (CID 14469825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).