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

C20H26N2O7 — CID 89282889

IUPAC(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(CCON1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H26N2O7/c1-12(2)15(18(25)26)21(19(27)29-20(3,4)5)10-11-28-22-16(23)13-8-6-7-9-14(13)17(22)24/h6-9,12,15H,10-11H2,1-5H3,(H,25,26)/t15-/m0/s1
InChIKeyCIENAKOOGPJHDC-HNNXBMFYSA-N
MW406.44 g/mol
LogP2.56
Rot. Bonds7

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

(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid (PubChem CID 89282889) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is (2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
PubChem CID89282889
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Name(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(CCON1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H26N2O7/c1-12(2)15(18(25)26)21(19(27)29-20(3,4)5)10-11-28-22-16(23)13-8-6-7-9-14(13)17(22)24/h6-9,12,15H,10-11H2,1-5H3,(H,25,26)/t15-/m0/s1
InChIKeyCIENAKOOGPJHDC-HNNXBMFYSA-N
XLogP2.56
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid (CID 89282889) is (2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid is CC(C)[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]-3-methylbutanoic acid?
The InChIKey is CIENAKOOGPJHDC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N2O7/c1-12(2)15(18(25)26)21(19(27)29-20(3,4)5)10-11-28-22-16(23)13-8-6-7-9-14(13)17(22)24/h6-9,12,15H,10-11H2,1-5H3,(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid has a molecular weight of 406.44 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3-methylbutanoic acid is sourced from PubChem (CID 89282889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).