(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2,6-diaminohexanoate

C16H28N2O5S — CID 175270575

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2,6-diaminohexanoate
SMILESCC1(C)C2CCC1(CS(=O)(=O)OC(=O)[C@@H](N)CCCCN)C(=O)C2
InChIInChI=1S/C16H28N2O5S/c1-15(2)11-6-7-16(15,13(19)9-11)10-24(21,22)23-14(20)12(18)5-3-4-8-17/h11-12H,3-10,17-18H2,1-2H3/t11?,12-,16?/m0/s1
InChIKeyWJKPZCOICHIBFR-BGMSHATGSA-N
MW360.48 g/mol
LogP0.71
Rot. Bonds8

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2,6-diaminohexanoate

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2,6-diaminohexanoate (PubChem CID 175270575) has the molecular formula C16H28N2O5S and a molecular weight of 360.48 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2,6-diaminohexanoate
PubChem CID175270575
Molecular FormulaC16H28N2O5S
Molecular Weight360.48 g/mol
Exact Mass360.17
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2,6-diaminohexanoate
SMILESCC1(C)C2CCC1(CS(=O)(=O)OC(=O)[C@@H](N)CCCCN)C(=O)C2
InChIInChI=1S/C16H28N2O5S/c1-15(2)11-6-7-16(15,13(19)9-11)10-24(21,22)23-14(20)12(18)5-3-4-8-17/h11-12H,3-10,17-18H2,1-2H3/t11?,12-,16?/m0/s1
InChIKeyWJKPZCOICHIBFR-BGMSHATGSA-N
XLogP0.71
TPSA129.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 50.71
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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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2,6-diaminohexanoate?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2,6-diaminohexanoate (CID 175270575) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2,6-diaminohexanoate?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2,6-diaminohexanoate is CC1(C)C2CCC1(CS(=O)(=O)OC(=O)[C@@H](N)CCCCN)C(=O)C2.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2,6-diaminohexanoate?
The InChIKey is WJKPZCOICHIBFR-BGMSHATGSA-N. The full InChI is InChI=1S/C16H28N2O5S/c1-15(2)11-6-7-16(15,13(19)9-11)10-24(21,22)23-14(20)12(18)5-3-4-8-17/h11-12H,3-10,17-18H2,1-2H3/t11?,12-,16?/m0/s1.
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2,6-diaminohexanoate?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2,6-diaminohexanoate has a molecular weight of 360.48 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 175270575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).