methyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate

C18H22N2O5 — CID 11067976

IUPACmethyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate
SMILESCOC(=O)[C@H]([C@H](C)C(=O)NC(C)(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O5/c1-10(14(21)19-18(2,3)4)13(17(24)25-5)20-15(22)11-8-6-7-9-12(11)16(20)23/h6-10,13H,1-5H3,(H,19,21)/t10-,13-/m0/s1
InChIKeyITGRSLZOXATNPC-GWCFXTLKSA-N
MW346.38 g/mol
LogP1.38
Rot. Bonds4

About methyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate

methyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate (PubChem CID 11067976) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate
PubChem CID11067976
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namemethyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate
SMILESCOC(=O)[C@H]([C@H](C)C(=O)NC(C)(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O5/c1-10(14(21)19-18(2,3)4)13(17(24)25-5)20-15(22)11-8-6-7-9-12(11)16(20)23/h6-10,13H,1-5H3,(H,19,21)/t10-,13-/m0/s1
InChIKeyITGRSLZOXATNPC-GWCFXTLKSA-N
XLogP1.38
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.38
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-(tert-butylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533902
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3,4,7-trifluoro-6-hydroxyheptanoate
CID 175539525
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
CID 8977460
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate
CID 100964209
methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate
CID 101224489
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
N-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide
CID 15355771
2-(1,3-dioxoisoindol-2-yl)propanehydrazide
CID 23761283
sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 19205516
methyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate
CID 102330547

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate?
The IUPAC name of methyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate (CID 11067976) is methyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate is COC(=O)[C@H]([C@H](C)C(=O)NC(C)(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate?
The InChIKey is ITGRSLZOXATNPC-GWCFXTLKSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-10(14(21)19-18(2,3)4)13(17(24)25-5)20-15(22)11-8-6-7-9-12(11)16(20)23/h6-10,13H,1-5H3,(H,19,21)/t10-,13-/m0/s1.
What are the key properties of methyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate?
methyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate has a molecular weight of 346.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate is sourced from PubChem (CID 11067976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).