propan-2-yl 2-amino-2-methylpropanoate;propan-2-yl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride

C19H39ClN2O6 — CID 159382523

IUPACpropan-2-yl 2-amino-2-methylpropanoate;propan-2-yl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
SMILESCC(C)OC(=O)C(C)(C)N.CC(C)OC(=O)C(C)(C)NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C12H23NO4.C7H15NO2.ClH/c1-8(2)16-9(14)12(6,7)13-10(15)17-11(3,4)5;1-5(2)10-6(9)7(3,4)8;/h8H,1-7H3,(H,13,15);5H,8H2,1-4H3;1H
InChIKeyRKNZYKTVIVEQIE-UHFFFAOYSA-N
MW426.98 g/mol
LogP3.34
Rot. Bonds5

About propan-2-yl 2-amino-2-methylpropanoate;propan-2-yl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride

propan-2-yl 2-amino-2-methylpropanoate;propan-2-yl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride (PubChem CID 159382523) has the molecular formula C19H39ClN2O6 and a molecular weight of 426.98 g/mol. Its IUPAC name is propan-2-yl 2-amino-2-methylpropanoate;propan-2-yl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl 2-amino-2-methylpropanoate;propan-2-yl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
PubChem CID159382523
Molecular FormulaC19H39ClN2O6
Molecular Weight426.98 g/mol
Exact Mass426.25
IUPAC Namepropan-2-yl 2-amino-2-methylpropanoate;propan-2-yl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
SMILESCC(C)OC(=O)C(C)(C)N.CC(C)OC(=O)C(C)(C)NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C12H23NO4.C7H15NO2.ClH/c1-8(2)16-9(14)12(6,7)13-10(15)17-11(3,4)5;1-5(2)10-6(9)7(3,4)8;/h8H,1-7H3,(H,13,15);5H,8H2,1-4H3;1H
InChIKeyRKNZYKTVIVEQIE-UHFFFAOYSA-N
XLogP3.34
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.98
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15853247
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7004985
[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]azanium chloride
CID 114996576
propan-2-yl 2-amino-2-sulfanylpropanoate
CID 123998994
propan-2-yl 2-amino-2,3-dimethylbutanoate
CID 18780772
tert-butyl 2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoate
CID 15689538
methane;propan-2-yl 2-methyl-2-(methylamino)propanoate
CID 167683486
tert-butyl N-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]carbamate
CID 56828012
tert-butyl N-(1-amino-2-methylpropan-2-yl)carbamate;hydrochloride
CID 45072479
(4-hydroxyphenyl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90910009
propan-2-yloxycarbonyloxymethyl 2-amino-2-methylpropanoate;hydrochloride
CID 130300907
tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate
CID 113331474

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-2-methylpropanoate;propan-2-yl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
The IUPAC name of propan-2-yl 2-amino-2-methylpropanoate;propan-2-yl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride (CID 159382523) is propan-2-yl 2-amino-2-methylpropanoate;propan-2-yl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride.
What is the SMILES notation for propan-2-yl 2-amino-2-methylpropanoate;propan-2-yl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
The canonical SMILES for propan-2-yl 2-amino-2-methylpropanoate;propan-2-yl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride is CC(C)OC(=O)C(C)(C)N.CC(C)OC(=O)C(C)(C)NC(=O)OC(C)(C)C.Cl.
What is the InChIKey of propan-2-yl 2-amino-2-methylpropanoate;propan-2-yl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
The InChIKey is RKNZYKTVIVEQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4.C7H15NO2.ClH/c1-8(2)16-9(14)12(6,7)13-10(15)17-11(3,4)5;1-5(2)10-6(9)7(3,4)8;/h8H,1-7H3,(H,13,15);5H,8H2,1-4H3;1H.
What are the key properties of propan-2-yl 2-amino-2-methylpropanoate;propan-2-yl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
propan-2-yl 2-amino-2-methylpropanoate;propan-2-yl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride has a molecular weight of 426.98 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-2-methylpropanoate;propan-2-yl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride is sourced from PubChem (CID 159382523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).