2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid

C14H22N2O6S — CID 98218862

IUPAC2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)NCC(=O)NCC(=O)O)C(=O)C2
InChIInChI=1S/C14H22N2O6S/c1-13(2)9-3-4-14(13,10(17)5-9)8-23(21,22)16-6-11(18)15-7-12(19)20/h9,16H,3-8H2,1-2H3,(H,15,18)(H,19,20)/t9-,14+/m0/s1
InChIKeyYVQQRWQXXNKTBD-LKFCYVNXSA-N
MW346.41 g/mol
LogP-0.50
Rot. Bonds7

About 2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid

2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid (PubChem CID 98218862) has the molecular formula C14H22N2O6S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid
PubChem CID98218862
Molecular FormulaC14H22N2O6S
Molecular Weight346.41 g/mol
Exact Mass346.12
IUPAC Name2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)NCC(=O)NCC(=O)O)C(=O)C2
InChIInChI=1S/C14H22N2O6S/c1-13(2)9-3-4-14(13,10(17)5-9)8-23(21,22)16-6-11(18)15-7-12(19)20/h9,16H,3-8H2,1-2H3,(H,15,18)(H,19,20)/t9-,14+/m0/s1
InChIKeyYVQQRWQXXNKTBD-LKFCYVNXSA-N
XLogP-0.50
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid
CID 98219170
3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-methylpropanamide
CID 51088742
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(3-methylphenyl)acetamide
CID 5240483
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S,4S)-4-hydroxy-2-methylpentyl]methanesulfonamide
CID 100845712
(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid
CID 22880024
3-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propyl-dimethylazanium chloride
CID 135389995
N-[(2R)-2-cyclohexyl-2-hydroxyethyl]-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 124588115
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxopentanoic acid
CID 141007098
(2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride
CID 70234659
N-cyclopentyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 4650688
N-(3-butoxypropyl)-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2422571

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid (CID 98218862) is 2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid is CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)NCC(=O)NCC(=O)O)C(=O)C2.
What is the InChIKey of 2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid?
The InChIKey is YVQQRWQXXNKTBD-LKFCYVNXSA-N. The full InChI is InChI=1S/C14H22N2O6S/c1-13(2)9-3-4-14(13,10(17)5-9)8-23(21,22)16-6-11(18)15-7-12(19)20/h9,16H,3-8H2,1-2H3,(H,15,18)(H,19,20)/t9-,14+/m0/s1.
What are the key properties of 2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid?
2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid has a molecular weight of 346.41 g/mol, XLogP of -0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 98218862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).