[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C18H20N2O5 — CID 8570098

IUPAC[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](NC(=O)COC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C1CC1
InChIInChI=1S/C18H20N2O5/c1-10(12-7-8-12)19-15(21)9-25-18(24)11(2)20-16(22)13-5-3-4-6-14(13)17(20)23/h3-6,10-12H,7-9H2,1-2H3,(H,19,21)/t10-,11+/m1/s1
InChIKeyOPTKSZCGZJNKOO-MNOVXSKESA-N
MW344.37 g/mol
LogP1.13
Rot. Bonds6

About [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8570098) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8570098
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](NC(=O)COC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C1CC1
InChIInChI=1S/C18H20N2O5/c1-10(12-7-8-12)19-15(21)9-25-18(24)11(2)20-16(22)13-5-3-4-6-14(13)17(20)23/h3-6,10-12H,7-9H2,1-2H3,(H,19,21)/t10-,11+/m1/s1
InChIKeyOPTKSZCGZJNKOO-MNOVXSKESA-N
XLogP1.13
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 8752316
[2-(cyclopentylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3434863
[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8570162
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8521657
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597192
[2-(3-methylbutylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597116
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926214
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597640
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate
CID 9018942
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596825
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596821

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 8570098) is [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@@H](NC(=O)COC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C1CC1.
What is the InChIKey of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is OPTKSZCGZJNKOO-MNOVXSKESA-N. The full InChI is InChI=1S/C18H20N2O5/c1-10(12-7-8-12)19-15(21)9-25-18(24)11(2)20-16(22)13-5-3-4-6-14(13)17(20)23/h3-6,10-12H,7-9H2,1-2H3,(H,19,21)/t10-,11+/m1/s1.
What are the key properties of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 344.37 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8570098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).