(2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid

C33H48N2O4 — CID 139161245

IUPAC(2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid
SMILESCC(C)(C)c1cc(/C=N/C[C@@H](/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H48N2O4/c1-30(2,3)22-13-20(27(36)24(15-22)32(7,8)9)17-34-19-26(29(38)39)35-18-21-14-23(31(4,5)6)16-25(28(21)37)33(10,11)12/h13-18,26,36-37H,19H2,1-12H3,(H,38,39)/b34-17+,35-18+/t26-/m1/s1
InChIKeyADJYPFUQZKPVKW-RWSNETCRSA-N
MW536.76 g/mol
LogP7.28
Rot. Bonds6

About (2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid

(2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid (PubChem CID 139161245) has the molecular formula C33H48N2O4 and a molecular weight of 536.76 g/mol. Its IUPAC name is (2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid
PubChem CID139161245
Molecular FormulaC33H48N2O4
Molecular Weight536.76 g/mol
Exact Mass536.36
IUPAC Name(2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid
SMILESCC(C)(C)c1cc(/C=N/C[C@@H](/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H48N2O4/c1-30(2,3)22-13-20(27(36)24(15-22)32(7,8)9)17-34-19-26(29(38)39)35-18-21-14-23(31(4,5)6)16-25(28(21)37)33(10,11)12/h13-18,26,36-37H,19H2,1-12H3,(H,38,39)/b34-17+,35-18+/t26-/m1/s1
InChIKeyADJYPFUQZKPVKW-RWSNETCRSA-N
XLogP7.28
TPSA102.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 136740415
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 136740404
2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 136814344
CID 173215314
CID 173215314
2-(2-aminoethyliminomethyl)-4,6-ditert-butylphenol;cobalt
CID 175001067
2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
CID 135516520
2,4-ditert-butyl-6-[(2-hydroxy-1,2-diphenylethyl)iminomethyl]phenol
CID 135588587
potassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-methylpropanoate
CID 156678583
[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]aluminum(2+)
CID 173083776
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol
CID 136835563
1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea
CID 136690347
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol
CID 136790281

Frequently Asked Questions

What is the IUPAC name of (2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid?
The IUPAC name of (2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid (CID 139161245) is (2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid.
What is the SMILES notation for (2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid?
The canonical SMILES for (2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid is CC(C)(C)c1cc(/C=N/C[C@@H](/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C(=O)O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid?
The InChIKey is ADJYPFUQZKPVKW-RWSNETCRSA-N. The full InChI is InChI=1S/C33H48N2O4/c1-30(2,3)22-13-20(27(36)24(15-22)32(7,8)9)17-34-19-26(29(38)39)35-18-21-14-23(31(4,5)6)16-25(28(21)37)33(10,11)12/h13-18,26,36-37H,19H2,1-12H3,(H,38,39)/b34-17+,35-18+/t26-/m1/s1.
What are the key properties of (2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid?
(2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid has a molecular weight of 536.76 g/mol, XLogP of 7.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid is sourced from PubChem (CID 139161245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).