(2S)-2-[(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid

C16H25NO6S — CID 57359372

IUPAC(2S)-2-[(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)CC12CCC(C(=O)C1=O)C2(C)C)C(=O)O
InChIInChI=1S/C16H25NO6S/c1-4-5-6-11(14(20)21)17-24(22,23)9-16-8-7-10(15(16,2)3)12(18)13(16)19/h10-11,17H,4-9H2,1-3H3,(H,20,21)/t10?,11-,16?/m0/s1
InChIKeyUNFUZRFLIVWVRD-CSJGVYOVSA-N
MW359.44 g/mol
LogP1.12
Rot. Bonds8

About (2S)-2-[(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid

(2S)-2-[(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid (PubChem CID 57359372) has the molecular formula C16H25NO6S and a molecular weight of 359.44 g/mol. Its IUPAC name is (2S)-2-[(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid
PubChem CID57359372
Molecular FormulaC16H25NO6S
Molecular Weight359.44 g/mol
Exact Mass359.14
IUPAC Name(2S)-2-[(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)CC12CCC(C(=O)C1=O)C2(C)C)C(=O)O
InChIInChI=1S/C16H25NO6S/c1-4-5-6-11(14(20)21)17-24(22,23)9-16-8-7-10(15(16,2)3)12(18)13(16)19/h10-11,17H,4-9H2,1-3H3,(H,20,21)/t10?,11-,16?/m0/s1
InChIKeyUNFUZRFLIVWVRD-CSJGVYOVSA-N
XLogP1.12
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid (CID 57359372) is (2S)-2-[(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid is CCCC[C@H](NS(=O)(=O)CC12CCC(C(=O)C1=O)C2(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid?
The InChIKey is UNFUZRFLIVWVRD-CSJGVYOVSA-N. The full InChI is InChI=1S/C16H25NO6S/c1-4-5-6-11(14(20)21)17-24(22,23)9-16-8-7-10(15(16,2)3)12(18)13(16)19/h10-11,17H,4-9H2,1-3H3,(H,20,21)/t10?,11-,16?/m0/s1.
What are the key properties of (2S)-2-[(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid?
(2S)-2-[(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid has a molecular weight of 359.44 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]hexanoic acid is sourced from PubChem (CID 57359372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).