2-[[5-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]sulfinylphenyl]methylideneamino]propanoic acid

C26H35NO4S — CID 10310612

IUPAC2-[[5-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]sulfinylphenyl]methylideneamino]propanoic acid
SMILESCOc1ccc(S(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(/C=N\C(C)C(=O)O)c1
InChIInChI=1S/C26H35NO4S/c1-15(2)19-12-22(16(3)4)25(23(13-19)17(5)6)32(30)24-10-9-21(31-8)11-20(24)14-27-18(7)26(28)29/h9-18H,1-8H3,(H,28,29)/b27-14-
InChIKeyFJPKUPJMLHMVLH-VYYCAZPPSA-N
MW457.64 g/mol
LogP6.12
Rot. Bonds9

About 2-[[5-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]sulfinylphenyl]methylideneamino]propanoic acid

2-[[5-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]sulfinylphenyl]methylideneamino]propanoic acid (PubChem CID 10310612) has the molecular formula C26H35NO4S and a molecular weight of 457.64 g/mol. Its IUPAC name is 2-[[5-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]sulfinylphenyl]methylideneamino]propanoic acid.

Molecular Properties

Compound Name2-[[5-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]sulfinylphenyl]methylideneamino]propanoic acid
PubChem CID10310612
Molecular FormulaC26H35NO4S
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC Name2-[[5-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]sulfinylphenyl]methylideneamino]propanoic acid
SMILESCOc1ccc(S(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(/C=N\C(C)C(=O)O)c1
InChIInChI=1S/C26H35NO4S/c1-15(2)19-12-22(16(3)4)25(23(13-19)17(5)6)32(30)24-10-9-21(31-8)11-20(24)14-27-18(7)26(28)29/h9-18H,1-8H3,(H,28,29)/b27-14-
InChIKeyFJPKUPJMLHMVLH-VYYCAZPPSA-N
XLogP6.12
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[5-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]sulfinylphenyl]methylideneamino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylideneamino]-4-methylpentanoic acid
CID 135937367
(2S)-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid
CID 135440080
(NE,R)-N-benzylidene-2,4,6-tri(propan-2-yl)benzenesulfinamide
CID 46177609
2-(4-methoxy-2-propan-2-ylphenyl)acetic acid
CID 82054161
4-methoxy-N-[(1S)-1-[1-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]naphthalen-2-yl]ethyl]aniline
CID 11226302
1-(2,5-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]methanimine
CID 10849591
bis(4-methoxy-2-propan-2-ylphenyl)methanone
CID 139968368
2-[(1-hydroxy-1-phenylpropan-2-yl)iminomethyl]-4-methoxyphenol
CID 136861221
(4-methoxyphenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium
CID 102410678
1-(2-formyl-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117313804
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylpentan-3-yl)methanimine
CID 10539917

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]sulfinylphenyl]methylideneamino]propanoic acid?
The IUPAC name of 2-[[5-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]sulfinylphenyl]methylideneamino]propanoic acid (CID 10310612) is 2-[[5-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]sulfinylphenyl]methylideneamino]propanoic acid.
What is the SMILES notation for 2-[[5-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]sulfinylphenyl]methylideneamino]propanoic acid?
The canonical SMILES for 2-[[5-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]sulfinylphenyl]methylideneamino]propanoic acid is COc1ccc(S(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(/C=N\C(C)C(=O)O)c1.
What is the InChIKey of 2-[[5-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]sulfinylphenyl]methylideneamino]propanoic acid?
The InChIKey is FJPKUPJMLHMVLH-VYYCAZPPSA-N. The full InChI is InChI=1S/C26H35NO4S/c1-15(2)19-12-22(16(3)4)25(23(13-19)17(5)6)32(30)24-10-9-21(31-8)11-20(24)14-27-18(7)26(28)29/h9-18H,1-8H3,(H,28,29)/b27-14-.
What are the key properties of 2-[[5-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]sulfinylphenyl]methylideneamino]propanoic acid?
2-[[5-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]sulfinylphenyl]methylideneamino]propanoic acid has a molecular weight of 457.64 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]sulfinylphenyl]methylideneamino]propanoic acid is sourced from PubChem (CID 10310612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).