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

C19H17Cl2NO3 — CID 26705237

IUPACmethyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2NO3/c1-25-19(24)17(12-13-5-3-2-4-6-13)22-18(23)10-8-14-7-9-15(20)16(21)11-14/h2-11,17H,12H2,1H3,(H,22,23)/b10-8+/t17-/m0/s1
InChIKeyDCQQTQXAUPOOLH-VMSUTVGLSA-N
MW378.26 g/mol
LogP3.91
Rot. Bonds6

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

methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 26705237) has the molecular formula C19H17Cl2NO3 and a molecular weight of 378.26 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
PubChem CID26705237
Molecular FormulaC19H17Cl2NO3
Molecular Weight378.26 g/mol
Exact Mass377.06
IUPAC Namemethyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2NO3/c1-25-19(24)17(12-13-5-3-2-4-6-13)22-18(23)10-8-14-7-9-15(20)16(21)11-14/h2-11,17H,12H2,1H3,(H,22,23)/b10-8+/t17-/m0/s1
InChIKeyDCQQTQXAUPOOLH-VMSUTVGLSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate (CID 26705237) is methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The InChIKey is DCQQTQXAUPOOLH-VMSUTVGLSA-N. The full InChI is InChI=1S/C19H17Cl2NO3/c1-25-19(24)17(12-13-5-3-2-4-6-13)22-18(23)10-8-14-7-9-15(20)16(21)11-14/h2-11,17H,12H2,1H3,(H,22,23)/b10-8+/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 378.26 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 26705237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).