(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid

C24H31NO3 — CID 136740415

IUPAC(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
SMILESCC(C)(C)c1cc(/C=N/[C@@H](Cc2ccccc2)C(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C24H31NO3/c1-23(2,3)18-13-17(21(26)19(14-18)24(4,5)6)15-25-20(22(27)28)12-16-10-8-7-9-11-16/h7-11,13-15,20,26H,12H2,1-6H3,(H,27,28)/b25-15+/t20-/m0/s1
InChIKeyJVIYFTJUPIZVFZ-RASHHNMQSA-N
MW381.52 g/mol
LogP5.10
Rot. Bonds5

About (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid

(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid (PubChem CID 136740415) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
PubChem CID136740415
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
SMILESCC(C)(C)c1cc(/C=N/[C@@H](Cc2ccccc2)C(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C24H31NO3/c1-23(2,3)18-13-17(21(26)19(14-18)24(4,5)6)15-25-20(22(27)28)12-16-10-8-7-9-11-16/h7-11,13-15,20,26H,12H2,1-6H3,(H,27,28)/b25-15+/t20-/m0/s1
InChIKeyJVIYFTJUPIZVFZ-RASHHNMQSA-N
XLogP5.10
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.10
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

(2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid
CID 139161245
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 136740404
2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
CID 135516520
copper;(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 137349128
2,4-ditert-butyl-6-[(2-hydroxy-1,2-diphenylethyl)iminomethyl]phenol
CID 135588587
(2R)-2-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]-3-phenylpropanoic acid
CID 135436754
2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane
CID 135455011
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea
CID 136690347
2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-4-methoxyphenol
CID 139698035
(2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid
CID 136717278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid (CID 136740415) is (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid is CC(C)(C)c1cc(/C=N/[C@@H](Cc2ccccc2)C(=O)O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid?
The InChIKey is JVIYFTJUPIZVFZ-RASHHNMQSA-N. The full InChI is InChI=1S/C24H31NO3/c1-23(2,3)18-13-17(21(26)19(14-18)24(4,5)6)15-25-20(22(27)28)12-16-10-8-7-9-11-16/h7-11,13-15,20,26H,12H2,1-6H3,(H,27,28)/b25-15+/t20-/m0/s1.
What are the key properties of (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid?
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid has a molecular weight of 381.52 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid is sourced from PubChem (CID 136740415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).