propan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate

C20H23NO2 — CID 101036818

IUPACpropan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate
SMILESCc1ccccc1C[C@H](/N=C/c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C20H23NO2/c1-15(2)23-20(22)19(13-18-12-8-7-9-16(18)3)21-14-17-10-5-4-6-11-17/h4-12,14-15,19H,13H2,1-3H3/b21-14+/t19-/m0/s1
InChIKeyVXOGEICXNBYJDJ-ORTNRGLGSA-N
MW309.41 g/mol
LogP3.98
Rot. Bonds6

About propan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate

propan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate (PubChem CID 101036818) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is propan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate
PubChem CID101036818
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Namepropan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate
SMILESCc1ccccc1C[C@H](/N=C/c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C20H23NO2/c1-15(2)23-20(22)19(13-18-12-8-7-9-16(18)3)21-14-17-10-5-4-6-11-17/h4-12,14-15,19H,13H2,1-3H3/b21-14+/t19-/m0/s1
InChIKeyVXOGEICXNBYJDJ-ORTNRGLGSA-N
XLogP3.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(benzylideneamino)-3-(2-bromophenyl)propanoate
CID 101250740
methyl 2-(benzylideneamino)-4-methylpentanoate
CID 599873
(2R)-2-(benzylideneamino)-4-methylpentanamide
CID 71352667
ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate
CID 125424870
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
2,5-bis(benzylideneamino)hexanoic acid
CID 118619521
1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 57253473
methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135404719
methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate
CID 10386599
ethyl 2-(benzylideneamino)-4-cyanobutanoate
CID 11207281
methyl 2-(benzylideneamino)hexanoate
CID 23074255
methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate
CID 86196794

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate?
The IUPAC name of propan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate (CID 101036818) is propan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate?
The canonical SMILES for propan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate is Cc1ccccc1C[C@H](/N=C/c1ccccc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate?
The InChIKey is VXOGEICXNBYJDJ-ORTNRGLGSA-N. The full InChI is InChI=1S/C20H23NO2/c1-15(2)23-20(22)19(13-18-12-8-7-9-16(18)3)21-14-17-10-5-4-6-11-17/h4-12,14-15,19H,13H2,1-3H3/b21-14+/t19-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate?
propan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate has a molecular weight of 309.41 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate is sourced from PubChem (CID 101036818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).