methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate

C19H18ClNO3 — CID 41498877

IUPACmethyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C19H18ClNO3/c1-24-19(23)17(13-14-7-3-2-4-8-14)21-18(22)12-11-15-9-5-6-10-16(15)20/h2-12,17H,13H2,1H3,(H,21,22)/b12-11+/t17-/m0/s1
InChIKeyOWBCLDZZBREDER-FLVLSHQESA-N
MW343.81 g/mol
LogP3.25
Rot. Bonds6

About methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 41498877) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
PubChem CID41498877
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Namemethyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C19H18ClNO3/c1-24-19(23)17(13-14-7-3-2-4-8-14)21-18(22)12-11-15-9-5-6-10-16(15)20/h2-12,17H,13H2,1H3,(H,21,22)/b12-11+/t17-/m0/s1
InChIKeyOWBCLDZZBREDER-FLVLSHQESA-N
XLogP3.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.25
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-(2-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate (CID 41498877) is methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The InChIKey is OWBCLDZZBREDER-FLVLSHQESA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-24-19(23)17(13-14-7-3-2-4-8-14)21-18(22)12-11-15-9-5-6-10-16(15)20/h2-12,17H,13H2,1H3,(H,21,22)/b12-11+/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 343.81 g/mol, XLogP of 3.25, 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-(2-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 41498877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).