methyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride

C12H25ClN2O4 — CID 18728485

IUPACmethyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
SMILESCOC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C12H24N2O4.ClH/c1-12(2,3)18-11(16)14-9(10(15)17-4)7-5-6-8-13;/h9H,5-8,13H2,1-4H3,(H,14,16);1H/t9-;/m0./s1
InChIKeyNNUQENKCQXPGJG-FVGYRXGTSA-N
MW296.79 g/mol
LogP1.60
Rot. Bonds6

About methyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride

methyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride (PubChem CID 18728485) has the molecular formula C12H25ClN2O4 and a molecular weight of 296.79 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
PubChem CID18728485
Molecular FormulaC12H25ClN2O4
Molecular Weight296.79 g/mol
Exact Mass296.15
IUPAC Namemethyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
SMILESCOC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C12H24N2O4.ClH/c1-12(2,3)18-11(16)14-9(10(15)17-4)7-5-6-8-13;/h9H,5-8,13H2,1-4H3,(H,14,16);1H/t9-;/m0./s1
InChIKeyNNUQENKCQXPGJG-FVGYRXGTSA-N
XLogP1.60
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride?
The IUPAC name of methyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride (CID 18728485) is methyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride?
The canonical SMILES for methyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride is COC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C.Cl.
What is the InChIKey of methyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride?
The InChIKey is NNUQENKCQXPGJG-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H24N2O4.ClH/c1-12(2,3)18-11(16)14-9(10(15)17-4)7-5-6-8-13;/h9H,5-8,13H2,1-4H3,(H,14,16);1H/t9-;/m0./s1.
What are the key properties of methyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride?
methyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride has a molecular weight of 296.79 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride is sourced from PubChem (CID 18728485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).