benzyl (2S)-2-[3-(4-methoxyphenyl)prop-2-enoyl-methylamino]propanoate

C21H23NO4 — CID 54166245

IUPACbenzyl (2S)-2-[3-(4-methoxyphenyl)prop-2-enoyl-methylamino]propanoate
SMILESCOc1ccc(C=CC(=O)N(C)[C@@H](C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H23NO4/c1-16(21(24)26-15-18-7-5-4-6-8-18)22(2)20(23)14-11-17-9-12-19(25-3)13-10-17/h4-14,16H,15H2,1-3H3/t16-/m0/s1
InChIKeyORVIQARMGAEKJV-INIZCTEOSA-N
MW353.42 g/mol
LogP3.30
Rot. Bonds7

About benzyl (2S)-2-[3-(4-methoxyphenyl)prop-2-enoyl-methylamino]propanoate

benzyl (2S)-2-[3-(4-methoxyphenyl)prop-2-enoyl-methylamino]propanoate (PubChem CID 54166245) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is benzyl (2S)-2-[3-(4-methoxyphenyl)prop-2-enoyl-methylamino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[3-(4-methoxyphenyl)prop-2-enoyl-methylamino]propanoate
PubChem CID54166245
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namebenzyl (2S)-2-[3-(4-methoxyphenyl)prop-2-enoyl-methylamino]propanoate
SMILESCOc1ccc(C=CC(=O)N(C)[C@@H](C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H23NO4/c1-16(21(24)26-15-18-7-5-4-6-8-18)22(2)20(23)14-11-17-9-12-19(25-3)13-10-17/h4-14,16H,15H2,1-3H3/t16-/m0/s1
InChIKeyORVIQARMGAEKJV-INIZCTEOSA-N
XLogP3.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[3-(4-methoxyphenyl)prop-2-enoyl-methylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-phenylphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872590
(E)-3-(4-methoxyphenyl)-N-[(2R)-1-phenylpropan-2-yl]prop-2-enamide
CID 757128
N-methoxy-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 54257265
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60830331
(1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one
CID 127027135
(E)-1-(4-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 162400827
N-benzyl-N-(cyclopropylmethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3346658
(4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607527
benzyl 2-(4-methoxyanilino)propanoate
CID 164679734
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
(4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate
CID 86758303
(4-chlorophenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573559

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[3-(4-methoxyphenyl)prop-2-enoyl-methylamino]propanoate?
The IUPAC name of benzyl (2S)-2-[3-(4-methoxyphenyl)prop-2-enoyl-methylamino]propanoate (CID 54166245) is benzyl (2S)-2-[3-(4-methoxyphenyl)prop-2-enoyl-methylamino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[3-(4-methoxyphenyl)prop-2-enoyl-methylamino]propanoate?
The canonical SMILES for benzyl (2S)-2-[3-(4-methoxyphenyl)prop-2-enoyl-methylamino]propanoate is COc1ccc(C=CC(=O)N(C)[C@@H](C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-[3-(4-methoxyphenyl)prop-2-enoyl-methylamino]propanoate?
The InChIKey is ORVIQARMGAEKJV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23NO4/c1-16(21(24)26-15-18-7-5-4-6-8-18)22(2)20(23)14-11-17-9-12-19(25-3)13-10-17/h4-14,16H,15H2,1-3H3/t16-/m0/s1.
What are the key properties of benzyl (2S)-2-[3-(4-methoxyphenyl)prop-2-enoyl-methylamino]propanoate?
benzyl (2S)-2-[3-(4-methoxyphenyl)prop-2-enoyl-methylamino]propanoate has a molecular weight of 353.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[3-(4-methoxyphenyl)prop-2-enoyl-methylamino]propanoate is sourced from PubChem (CID 54166245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).