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

C13H17NO3 — CID 135753857

IUPAC(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](/N=C/c1ccccc1O)C(=O)O
InChIInChI=1S/C13H17NO3/c1-3-9(2)12(13(16)17)14-8-10-6-4-5-7-11(10)15/h4-9,12,15H,3H2,1-2H3,(H,16,17)/b14-8+/t9?,12-/m0/s1
InChIKeyCSFOQUQKYVXUTP-DHCKDFGASA-N
MW235.28 g/mol
LogP2.31
Rot. Bonds5

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

(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid (PubChem CID 135753857) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid
PubChem CID135753857
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](/N=C/c1ccccc1O)C(=O)O
InChIInChI=1S/C13H17NO3/c1-3-9(2)12(13(16)17)14-8-10-6-4-5-7-11(10)15/h4-9,12,15H,3H2,1-2H3,(H,16,17)/b14-8+/t9?,12-/m0/s1
InChIKeyCSFOQUQKYVXUTP-DHCKDFGASA-N
XLogP2.31
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid
CID 135440080
(2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid
CID 139074581
bis((2S,3S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylpentanoic acid);oxo(oxovanadiooxy)vanadium
CID 135499712
(2S)-2-[(2-formylphenyl)methylideneamino]-3-methylbutanoic acid
CID 138964075
methyl 2-[(2-hydroxyphenyl)methylideneamino]propanoate
CID 135433741
copper;(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 137349128
3-[[1-carboxy-1-[(2-hydroxyphenyl)methylideneamino]-2-methylpropan-2-yl]disulfanyl]-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid
CID 136754335
[(3R)-3-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropyl] acetate
CID 138965852
copper;2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanoic acid;hydrate
CID 5255158
(2R)-2-anilino-N-[(E)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 135764360
2-[[(2R)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]phenol
CID 137105568
2-[[1-[(2-hydroxyphenyl)methylideneamino]-1-phenylpropan-2-yl]iminomethyl]phenol
CID 154704907

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid (CID 135753857) is (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid is CCC(C)[C@H](/N=C/c1ccccc1O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid?
The InChIKey is CSFOQUQKYVXUTP-DHCKDFGASA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-9(2)12(13(16)17)14-8-10-6-4-5-7-11(10)15/h4-9,12,15H,3H2,1-2H3,(H,16,17)/b14-8+/t9?,12-/m0/s1.
What are the key properties of (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid?
(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.31, 5 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-methylpentanoic acid is sourced from PubChem (CID 135753857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).