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

C13H13Cl2NO4 — CID 43407087

IUPACmethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO4/c1-20-13(19)11(7-17)16-12(18)5-3-8-2-4-9(14)10(15)6-8/h2-6,11,17H,7H2,1H3,(H,16,18)/b5-3+
InChIKeyPRFIZMAQXSQKJB-HWKANZROSA-N
MW318.16 g/mol
LogP1.66
Rot. Bonds5

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

methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate (PubChem CID 43407087) has the molecular formula C13H13Cl2NO4 and a molecular weight of 318.16 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
PubChem CID43407087
Molecular FormulaC13H13Cl2NO4
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Namemethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO4/c1-20-13(19)11(7-17)16-12(18)5-3-8-2-4-9(14)10(15)6-8/h2-6,11,17H,7H2,1H3,(H,16,18)/b5-3+
InChIKeyPRFIZMAQXSQKJB-HWKANZROSA-N
XLogP1.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate
CID 175887307
methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9277444
methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407215
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407052
methyl (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277862
2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 43357562
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 896104
(E)-3-(3,4-dichlorophenyl)-N-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6176554
methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate
CID 150261871
methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 40938130
(2S)-2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-N-[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide
CID 90960988
methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9085094

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate (CID 43407087) is methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate?
The InChIKey is PRFIZMAQXSQKJB-HWKANZROSA-N. The full InChI is InChI=1S/C13H13Cl2NO4/c1-20-13(19)11(7-17)16-12(18)5-3-8-2-4-9(14)10(15)6-8/h2-6,11,17H,7H2,1H3,(H,16,18)/b5-3+.
What are the key properties of methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate?
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate has a molecular weight of 318.16 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 43407087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).