methyl (2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpentanoate

C15H21NO4 — CID 135597963

IUPACmethyl (2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)/N=C/c1cccc(OC)c1O
InChIInChI=1S/C15H21NO4/c1-10(2)8-12(15(18)20-4)16-9-11-6-5-7-13(19-3)14(11)17/h5-7,9-10,12,17H,8H2,1-4H3/b16-9+/t12-/m0/s1
InChIKeyBYJIHWHPYUTYED-RGZVIEDOSA-N
MW279.34 g/mol
LogP2.41
Rot. Bonds6

About methyl (2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpentanoate

methyl (2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpentanoate (PubChem CID 135597963) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl (2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpentanoate
PubChem CID135597963
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl (2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)/N=C/c1cccc(OC)c1O
InChIInChI=1S/C15H21NO4/c1-10(2)8-12(15(18)20-4)16-9-11-6-5-7-13(19-3)14(11)17/h5-7,9-10,12,17H,8H2,1-4H3/b16-9+/t12-/m0/s1
InChIKeyBYJIHWHPYUTYED-RGZVIEDOSA-N
XLogP2.41
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(benzylideneamino)-4-methylpentanoate
CID 599873
copper;2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanoic acid;hydrate
CID 5255158
methyl (3S)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135618382
2-hydroxy-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 136706071
(E)-(2-hydroxy-3-methoxyphenyl)methylideneurea
CID 137275710
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337
2-[(E)-[(E)-(2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 135473163
ethyl N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamate
CID 135458848
1-aminopropan-2-ol;2-hydroxy-3-methoxybenzaldehyde
CID 19867153
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136766974
2-[(E)-hydroxyiminomethyl]-6-methoxyphenol
CID 135460299
2-hydroxy-3-methoxybenzaldehyde
CID 8991

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpentanoate (CID 135597963) is methyl (2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)/N=C/c1cccc(OC)c1O.
What is the InChIKey of methyl (2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpentanoate?
The InChIKey is BYJIHWHPYUTYED-RGZVIEDOSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)8-12(15(18)20-4)16-9-11-6-5-7-13(19-3)14(11)17/h5-7,9-10,12,17H,8H2,1-4H3/b16-9+/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpentanoate?
methyl (2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpentanoate has a molecular weight of 279.34 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpentanoate is sourced from PubChem (CID 135597963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).