prop-2-enyl 2-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]acetate

C18H19ClN2O5 — CID 101243596

IUPACprop-2-enyl 2-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]acetate
SMILESC=CCOC(=O)C(Cl)NC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H19ClN2O5/c1-4-9-26-18(25)14(19)20-15(22)13(10(2)3)21-16(23)11-7-5-6-8-12(11)17(21)24/h4-8,10,13-14H,1,9H2,2-3H3,(H,20,22)/t13-,14?/m0/s1
InChIKeyXAJNYYYROMITQC-LSLKUGRBSA-N
MW378.81 g/mol
LogP1.72
Rot. Bonds7

About prop-2-enyl 2-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]acetate

prop-2-enyl 2-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]acetate (PubChem CID 101243596) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is prop-2-enyl 2-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]acetate
PubChem CID101243596
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Nameprop-2-enyl 2-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]acetate
SMILESC=CCOC(=O)C(Cl)NC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H19ClN2O5/c1-4-9-26-18(25)14(19)20-15(22)13(10(2)3)21-16(23)11-7-5-6-8-12(11)17(21)24/h4-8,10,13-14H,1,9H2,2-3H3,(H,20,22)/t13-,14?/m0/s1
InChIKeyXAJNYYYROMITQC-LSLKUGRBSA-N
XLogP1.72
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze prop-2-enyl 2-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]acetate with MolForge

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Related Compounds

[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4344657
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid 1-cyclohexylcarbamoyl-ethyl ester
CID 6487552
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid 1-cyclopentylcarbamoyl-propyl ester
CID 6487553
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7959031
2H-Isoindole-2-acetic acid, 1,3-dihydro-1,3-dioxo-, 2-propenyl ester
CID 2247907
2-[1-Methyl-2-oxo-2-(4,7,10-trioxa-1-azacyclododecyl)ethyl]benzo[c]azoline-1,3-dione
CID 3095242
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 24979821
[2-(Cyclohexylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3471881
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid 1-cyclopentylcarbamoyl-ethyl ester
CID 6483859
Ethyl 3-amino-4-(2-(phthalimido)ethoxy)crotonate
CID 57376450
(2~{S})-2-[[(2~{S})-3-methyl-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)butanoyl]amino]propanoic acid
CID 132352592
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid cyclohexylcarbamoylmethyl ester
CID 1090073

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]acetate?
The IUPAC name of prop-2-enyl 2-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]acetate (CID 101243596) is prop-2-enyl 2-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]acetate.
What is the SMILES notation for prop-2-enyl 2-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]acetate?
The canonical SMILES for prop-2-enyl 2-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]acetate is C=CCOC(=O)C(Cl)NC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of prop-2-enyl 2-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]acetate?
The InChIKey is XAJNYYYROMITQC-LSLKUGRBSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-4-9-26-18(25)14(19)20-15(22)13(10(2)3)21-16(23)11-7-5-6-8-12(11)17(21)24/h4-8,10,13-14H,1,9H2,2-3H3,(H,20,22)/t13-,14?/m0/s1.
What are the key properties of prop-2-enyl 2-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]acetate?
prop-2-enyl 2-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]acetate has a molecular weight of 378.81 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]acetate is sourced from PubChem (CID 101243596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).