methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate

C19H17Cl2NO3 — CID 40938130

IUPACmethyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C19H17Cl2NO3/c1-25-19(24)12-17(14-5-3-2-4-6-14)22-18(23)10-8-13-7-9-15(20)16(21)11-13/h2-11,17H,12H2,1H3,(H,22,23)/b10-8+/t17-/m0/s1
InChIKeyFNDCGFBFPMFEQA-VMSUTVGLSA-N
MW378.26 g/mol
LogP4.43
Rot. Bonds6

About methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate

methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 40938130) has the molecular formula C19H17Cl2NO3 and a molecular weight of 378.26 g/mol. Its IUPAC name is methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
PubChem CID40938130
Molecular FormulaC19H17Cl2NO3
Molecular Weight378.26 g/mol
Exact Mass377.06
IUPAC Namemethyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C19H17Cl2NO3/c1-25-19(24)12-17(14-5-3-2-4-6-14)22-18(23)10-8-13-7-9-15(20)16(21)11-13/h2-11,17H,12H2,1H3,(H,22,23)/b10-8+/t17-/m0/s1
InChIKeyFNDCGFBFPMFEQA-VMSUTVGLSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate 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

methyl 3-(4-chlorophenyl)-3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 16606215
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-3-(2-chlorophenyl)propanoate
CID 55510814
[(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937784
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate
CID 59752693
methyl 3-(4-bromophenyl)-3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 134015744
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407087
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55876804
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 896104
methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 134015817
(E)-3-(3-chloro-4-methylphenyl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
CID 9149716
methyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 46538752
methyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 177249023

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate (CID 40938130) is methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate is COC(=O)C[C@H](NC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The InChIKey is FNDCGFBFPMFEQA-VMSUTVGLSA-N. The full InChI is InChI=1S/C19H17Cl2NO3/c1-25-19(24)12-17(14-5-3-2-4-6-14)22-18(23)10-8-13-7-9-15(20)16(21)11-13/h2-11,17H,12H2,1H3,(H,22,23)/b10-8+/t17-/m0/s1.
What are the key properties of methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 378.26 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 40938130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).