[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate

C18H18Cl2N2O5 — CID 8752316

IUPAC[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](NC(=O)COC(=O)[C@H](C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C1CC1
InChIInChI=1S/C18H18Cl2N2O5/c1-8(10-3-4-10)21-15(23)7-27-18(26)9(2)22-16(24)11-5-13(19)14(20)6-12(11)17(22)25/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,23)/t8-,9-/m0/s1
InChIKeyXSPLBJAWWZUCQV-IUCAKERBSA-N
MW413.26 g/mol
LogP2.44
Rot. Bonds6

About [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate

[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8752316) has the molecular formula C18H18Cl2N2O5 and a molecular weight of 413.26 g/mol. Its IUPAC name is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8752316
Molecular FormulaC18H18Cl2N2O5
Molecular Weight413.26 g/mol
Exact Mass412.06
IUPAC Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](NC(=O)COC(=O)[C@H](C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C1CC1
InChIInChI=1S/C18H18Cl2N2O5/c1-8(10-3-4-10)21-15(23)7-27-18(26)9(2)22-16(24)11-5-13(19)14(20)6-12(11)17(22)25/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,23)/t8-,9-/m0/s1
InChIKeyXSPLBJAWWZUCQV-IUCAKERBSA-N
XLogP2.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 52.44
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-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8570098
2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 8752153
[2-(diethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 55324811
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375265
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 55927377
[2-(cyclopentylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3434863
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816747
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286430
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 55927581
N-(cyclohexylmethyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide
CID 42989877
(2S)-N-cyclohexyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide
CID 7610446
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 55324923

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate (CID 8752316) is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate is C[C@H](NC(=O)COC(=O)[C@H](C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is XSPLBJAWWZUCQV-IUCAKERBSA-N. The full InChI is InChI=1S/C18H18Cl2N2O5/c1-8(10-3-4-10)21-15(23)7-27-18(26)9(2)22-16(24)11-5-13(19)14(20)6-12(11)17(22)25/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,23)/t8-,9-/m0/s1.
What are the key properties of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 413.26 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8752316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).