tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride

C15H19ClN2O4 — CID 127255651

IUPACtert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@@H](N)CN1C(=O)c2ccccc2C1=O.Cl
InChIInChI=1S/C15H18N2O4.ClH/c1-15(2,3)21-14(20)11(16)8-17-12(18)9-6-4-5-7-10(9)13(17)19;/h4-7,11H,8,16H2,1-3H3;1H/t11-;/m0./s1
InChIKeyXUPJSQIDHWYQER-MERQFXBCSA-N
MW326.78 g/mol
LogP1.37
Rot. Bonds3

About tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride

tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride (PubChem CID 127255651) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride
PubChem CID127255651
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Nametert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@@H](N)CN1C(=O)c2ccccc2C1=O.Cl
InChIInChI=1S/C15H18N2O4.ClH/c1-15(2,3)21-14(20)11(16)8-17-12(18)9-6-4-5-7-10(9)13(17)19;/h4-7,11H,8,16H2,1-3H3;1H/t11-;/m0./s1
InChIKeyXUPJSQIDHWYQER-MERQFXBCSA-N
XLogP1.37
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 51.37
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

tert-butyl 2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate
CID 90457852
potassium 2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate
CID 74083305
tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate
CID 170234733
tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl]-N-ethylcarbamate
CID 130871466
4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate
CID 70070887
tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134843419
tert-butyl N-[1,3-bis(1,3-dioxoisoindol-2-yl)propan-2-yloxy]-N-ethylcarbamate
CID 88538398
tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate
CID 174995453
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 134882925
tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate
CID 69164075
methyl 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10620645
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride?
The IUPAC name of tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride (CID 127255651) is tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride?
The canonical SMILES for tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride is CC(C)(C)OC(=O)[C@@H](N)CN1C(=O)c2ccccc2C1=O.Cl.
What is the InChIKey of tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride?
The InChIKey is XUPJSQIDHWYQER-MERQFXBCSA-N. The full InChI is InChI=1S/C15H18N2O4.ClH/c1-15(2,3)21-14(20)11(16)8-17-12(18)9-6-4-5-7-10(9)13(17)19;/h4-7,11H,8,16H2,1-3H3;1H/t11-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride?
tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride has a molecular weight of 326.78 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride is sourced from PubChem (CID 127255651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).