(2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid

C17H19NO3 — CID 135445295

IUPAC(2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](/N=C/c1c(O)ccc2ccccc12)C(=O)O
InChIInChI=1S/C17H19NO3/c1-17(2,3)15(16(20)21)18-10-13-12-7-5-4-6-11(12)8-9-14(13)19/h4-10,15,19H,1-3H3,(H,20,21)/b18-10+/t15-/m1/s1
InChIKeyRBNVIUOPKBQXOO-BFERYNQYSA-N
MW285.34 g/mol
LogP3.46
Rot. Bonds3

About (2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid

(2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid (PubChem CID 135445295) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid
PubChem CID135445295
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](/N=C/c1c(O)ccc2ccccc12)C(=O)O
InChIInChI=1S/C17H19NO3/c1-17(2,3)15(16(20)21)18-10-13-12-7-5-4-6-11(12)8-9-14(13)19/h4-10,15,19H,1-3H3,(H,20,21)/b18-10+/t15-/m1/s1
InChIKeyRBNVIUOPKBQXOO-BFERYNQYSA-N
XLogP3.46
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.46
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

2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylacetic acid
CID 136680557
1-(propan-2-yliminomethyl)naphthalen-2-ol
CID 4779256
(2S)-3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanoic acid;methanol;oxovanadium
CID 135497072
1-[[2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,2-diphenylethyl]iminomethyl]naphthalen-2-ol
CID 3576819
(2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-N'-phenylbutanehydrazide
CID 139178452
1-(benzhydryliminomethyl)naphthalen-2-ol
CID 135592591
1-[[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]naphthalen-2-ol
CID 136675821
methyl (2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanoate
CID 135855183
bis((2S,3S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylpentanoic acid);oxo(oxovanadiooxy)vanadium
CID 135499712
1-[(2-hydroxy-1-phenylethyl)iminomethyl]naphthalen-2-ol
CID 136843980
(2S)-3,3-dimethyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;methanol;methanolate;oxygen(2-);vanadium
CID 139039831
1-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]naphthalen-2-ol
CID 5246475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid (CID 135445295) is (2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](/N=C/c1c(O)ccc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid?
The InChIKey is RBNVIUOPKBQXOO-BFERYNQYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-17(2,3)15(16(20)21)18-10-13-12-7-5-4-6-11(12)8-9-14(13)19/h4-10,15,19H,1-3H3,(H,20,21)/b18-10+/t15-/m1/s1.
What are the key properties of (2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid?
(2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid has a molecular weight of 285.34 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 135445295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).