[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C15H16Cl2N2O4 — CID 2464579

IUPAC[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2N2O4/c1-3-18-15(22)19-14(21)9(2)23-13(20)7-5-10-4-6-11(16)8-12(10)17/h4-9H,3H2,1-2H3,(H2,18,19,21,22)/b7-5+/t9-/m0/s1
InChIKeyKLGCFGGZDPPJNX-IWGCBNPKSA-N
MW359.21 g/mol
LogP2.78
Rot. Bonds5

About [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 2464579) has the molecular formula C15H16Cl2N2O4 and a molecular weight of 359.21 g/mol. Its IUPAC name is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID2464579
Molecular FormulaC15H16Cl2N2O4
Molecular Weight359.21 g/mol
Exact Mass358.05
IUPAC Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2N2O4/c1-3-18-15(22)19-14(21)9(2)23-13(20)7-5-10-4-6-11(16)8-12(10)17/h4-9H,3H2,1-2H3,(H2,18,19,21,22)/b7-5+/t9-/m0/s1
InChIKeyKLGCFGGZDPPJNX-IWGCBNPKSA-N
XLogP2.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 52.78
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

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 42970338
(1-oxo-1-phenylpropan-2-yl) 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3431323
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 4517075
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 2503937
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 46790952
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571434
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3460107
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7874007
[2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 26749574
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2515883
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8642283

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 2464579) is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is CCNC(=O)NC(=O)[C@H](C)OC(=O)/C=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is KLGCFGGZDPPJNX-IWGCBNPKSA-N. The full InChI is InChI=1S/C15H16Cl2N2O4/c1-3-18-15(22)19-14(21)9(2)23-13(20)7-5-10-4-6-11(16)8-12(10)17/h4-9H,3H2,1-2H3,(H2,18,19,21,22)/b7-5+/t9-/m0/s1.
What are the key properties of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 359.21 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 2464579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).