(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid

C26H27NO2 — CID 102180330

IUPAC(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(C[C@@H](N=C(c2ccccc2)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H27NO2/c1-26(2,3)22-16-14-19(15-17-22)18-23(25(28)29)27-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,23H,18H2,1-3H3,(H,28,29)/t23-/m1/s1
InChIKeySTPNJOYICMTHNQ-HSZRJFAPSA-N
MW385.51 g/mol
LogP5.52
Rot. Bonds6

About (2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid

(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid (PubChem CID 102180330) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid
PubChem CID102180330
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(C[C@@H](N=C(c2ccccc2)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H27NO2/c1-26(2,3)22-16-14-19(15-17-22)18-23(25(28)29)27-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,23H,18H2,1-3H3,(H,28,29)/t23-/m1/s1
InChIKeySTPNJOYICMTHNQ-HSZRJFAPSA-N
XLogP5.52
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid
CID 146628240
(2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid
CID 146628187
3-(benzhydrylideneamino)-4-phenylbutan-2-one
CID 22967228
2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid
CID 175585178
2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
CID 87355143
2-(benzhydrylideneamino)-4-methylpentanoic acid
CID 87285851
2-(benzhydrylideneamino)butanedioic acid
CID 87406394
tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate
CID 72980343
(2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid
CID 174162078
methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate
CID 58678419
2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid
CID 118879517
2-(benzhydrylideneamino)butanoate
CID 23167400

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid?
The IUPAC name of (2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid (CID 102180330) is (2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid?
The canonical SMILES for (2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid is CC(C)(C)c1ccc(C[C@@H](N=C(c2ccccc2)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid?
The InChIKey is STPNJOYICMTHNQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27NO2/c1-26(2,3)22-16-14-19(15-17-22)18-23(25(28)29)27-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,23H,18H2,1-3H3,(H,28,29)/t23-/m1/s1.
What are the key properties of (2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid?
(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid has a molecular weight of 385.51 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid is sourced from PubChem (CID 102180330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).