methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C12H24N2O6S — CID 135385560

IUPACmethylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCC(N)C(=O)OS(C)(=O)=O
InChIInChI=1S/C12H24N2O6S/c1-12(2,3)19-11(16)14-8-6-5-7-9(13)10(15)20-21(4,17)18/h9H,5-8,13H2,1-4H3,(H,14,16)
InChIKeyQYIBYAPKPQDRHH-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.51
Rot. Bonds7

About methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 135385560) has the molecular formula C12H24N2O6S and a molecular weight of 324.40 g/mol. Its IUPAC name is methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID135385560
Molecular FormulaC12H24N2O6S
Molecular Weight324.40 g/mol
Exact Mass324.14
IUPAC Namemethylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCC(N)C(=O)OS(C)(=O)=O
InChIInChI=1S/C12H24N2O6S/c1-12(2,3)19-11(16)14-8-6-5-7-9(13)10(15)20-21(4,17)18/h9H,5-8,13H2,1-4H3,(H,14,16)
InChIKeyQYIBYAPKPQDRHH-UHFFFAOYSA-N
XLogP0.51
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate
CID 87097822
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 91979202
tert-butyl N-[(5R)-5-amino-5-fluoropentyl]carbamate
CID 90126597
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate
CID 165157652
tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
CID 10704705
tert-butyl N-[(5R)-5-aminoheptyl]carbamate
CID 163765296

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 135385560) is methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCCC(N)C(=O)OS(C)(=O)=O.
What is the InChIKey of methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is QYIBYAPKPQDRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O6S/c1-12(2,3)19-11(16)14-8-6-5-7-9(13)10(15)20-21(4,17)18/h9H,5-8,13H2,1-4H3,(H,14,16).
What are the key properties of methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 324.40 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 135385560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).