methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate

C29H25ClN2O2 — CID 27001668

IUPACmethyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate
SMILESCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C29H25ClN2O2/c1-34-29(33)28(32-26(21-11-5-2-6-12-21)22-13-7-3-8-14-22)27(23-15-9-4-10-16-23)31-25-19-17-24(30)18-20-25/h2-20,27-28,31H,1H3/t27-,28+/m0/s1
InChIKeyJLWPHRZIVVZZJI-WUFINQPMSA-N
MW468.98 g/mol
LogP6.57
Rot. Bonds8

About methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate

methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate (PubChem CID 27001668) has the molecular formula C29H25ClN2O2 and a molecular weight of 468.98 g/mol. Its IUPAC name is methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate
PubChem CID27001668
Molecular FormulaC29H25ClN2O2
Molecular Weight468.98 g/mol
Exact Mass468.16
IUPAC Namemethyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate
SMILESCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C29H25ClN2O2/c1-34-29(33)28(32-26(21-11-5-2-6-12-21)22-13-7-3-8-14-22)27(23-15-9-4-10-16-23)31-25-19-17-24(30)18-20-25/h2-20,27-28,31H,1H3/t27-,28+/m0/s1
InChIKeyJLWPHRZIVVZZJI-WUFINQPMSA-N
XLogP6.57
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.98
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate
CID 804005
N-[(1S,2S)-2-(benzhydrylideneamino)-1-(4-chlorophenyl)-2-phenylethyl]aniline
CID 27153311
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102173113
methyl (2S)-2-(4-chloroanilino)propanoate
CID 18442844
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride
CID 70257960
2-(4-chloroanilino)-1-phenylpropan-1-one
CID 14026529
methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate
CID 132509763
tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 132548165
tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate
CID 101435643
methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 135064690

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate?
The IUPAC name of methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate (CID 27001668) is methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate is COC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](Nc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate?
The InChIKey is JLWPHRZIVVZZJI-WUFINQPMSA-N. The full InChI is InChI=1S/C29H25ClN2O2/c1-34-29(33)28(32-26(21-11-5-2-6-12-21)22-13-7-3-8-14-22)27(23-15-9-4-10-16-23)31-25-19-17-24(30)18-20-25/h2-20,27-28,31H,1H3/t27-,28+/m0/s1.
What are the key properties of methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate?
methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate has a molecular weight of 468.98 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate is sourced from PubChem (CID 27001668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).