(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-yloxyacetic acid

C20H26N2O8 — CID 163429596

IUPAC(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-yloxyacetic acid
SMILESCC(C)O[C@@H](C(=O)O)N(CCON1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H26N2O8/c1-12(2)29-17(18(25)26)21(19(27)30-20(3,4)5)10-11-28-22-15(23)13-8-6-7-9-14(13)16(22)24/h6-9,12,17H,10-11H2,1-5H3,(H,25,26)/t17-/m0/s1
InChIKeyAPJFLSGZLFWWBS-KRWDZBQOSA-N
MW422.43 g/mol
LogP2.29
Rot. Bonds8

About (2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-yloxyacetic acid

(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-yloxyacetic acid (PubChem CID 163429596) has the molecular formula C20H26N2O8 and a molecular weight of 422.43 g/mol. Its IUPAC name is (2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-yloxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-yloxyacetic acid
PubChem CID163429596
Molecular FormulaC20H26N2O8
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Name(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-yloxyacetic acid
SMILESCC(C)O[C@@H](C(=O)O)N(CCON1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H26N2O8/c1-12(2)29-17(18(25)26)21(19(27)30-20(3,4)5)10-11-28-22-15(23)13-8-6-7-9-14(13)16(22)24/h6-9,12,17H,10-11H2,1-5H3,(H,25,26)/t17-/m0/s1
InChIKeyAPJFLSGZLFWWBS-KRWDZBQOSA-N
XLogP2.29
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
CID 89282889
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-N-methylcarbamate
CID 59846673
(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(3-oxo-1H-isoindol-2-yl)oxy]ethyl]amino]butanoic acid
CID 155196821
tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-N-ethylcarbamate
CID 130871466
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11793055
3-(1,3-dioxoisoindol-2-yl)oxy-2-hydroxypropanoic acid
CID 131031670
2-[2-(diethylamino)ethoxy]isoindole-1,3-dione
CID 15918162
2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate
CID 140802846
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
tert-butyl N-[1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 166727046

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-yloxyacetic acid?
The IUPAC name of (2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-yloxyacetic acid (CID 163429596) is (2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-yloxyacetic acid.
What is the SMILES notation for (2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-yloxyacetic acid?
The canonical SMILES for (2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-yloxyacetic acid is CC(C)O[C@@H](C(=O)O)N(CCON1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-yloxyacetic acid?
The InChIKey is APJFLSGZLFWWBS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N2O8/c1-12(2)29-17(18(25)26)21(19(27)30-20(3,4)5)10-11-28-22-15(23)13-8-6-7-9-14(13)16(22)24/h6-9,12,17H,10-11H2,1-5H3,(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-yloxyacetic acid?
(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-yloxyacetic acid has a molecular weight of 422.43 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-propan-2-yloxyacetic acid is sourced from PubChem (CID 163429596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).