(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid

C12H15NO3 — CID 3246360

IUPAC(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](/N=C/c1ccccc1O)C(=O)O
InChIInChI=1S/C12H15NO3/c1-8(2)11(12(15)16)13-7-9-5-3-4-6-10(9)14/h3-8,11,14H,1-2H3,(H,15,16)/b13-7+/t11-/m0/s1
InChIKeyRUNAUAUFPNXLFO-DELQEKLWSA-N
MW221.26 g/mol
LogP1.92
Rot. Bonds4

About (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid

(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid (PubChem CID 3246360) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid
PubChem CID3246360
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](/N=C/c1ccccc1O)C(=O)O
InChIInChI=1S/C12H15NO3/c1-8(2)11(12(15)16)13-7-9-5-3-4-6-10(9)14/h3-8,11,14H,1-2H3,(H,15,16)/b13-7+/t11-/m0/s1
InChIKeyRUNAUAUFPNXLFO-DELQEKLWSA-N
XLogP1.92
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.92
H-Bond Donors ≤ 52
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 (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid (CID 3246360) is (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid is CC(C)[C@H](/N=C/c1ccccc1O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid?
The InChIKey is RUNAUAUFPNXLFO-DELQEKLWSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(2)11(12(15)16)13-7-9-5-3-4-6-10(9)14/h3-8,11,14H,1-2H3,(H,15,16)/b13-7+/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid?
(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid is sourced from PubChem (CID 3246360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).