(3S)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxobutanoic acid

C14H21NO6S — CID 22880017

IUPAC(3S)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxobutanoic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)N[C@H](C=O)CC(=O)O)C(=O)C2
InChIInChI=1S/C14H21NO6S/c1-13(2)9-3-4-14(13,11(17)5-9)8-22(20,21)15-10(7-16)6-12(18)19/h7,9-10,15H,3-6,8H2,1-2H3,(H,18,19)/t9?,10-,14?/m0/s1
InChIKeyNHKSXHRXNUGNBJ-XIRUVYRFSA-N
MW331.39 g/mol
LogP0.34
Rot. Bonds7

About (3S)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxobutanoic acid

(3S)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxobutanoic acid (PubChem CID 22880017) has the molecular formula C14H21NO6S and a molecular weight of 331.39 g/mol. Its IUPAC name is (3S)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxobutanoic acid
PubChem CID22880017
Molecular FormulaC14H21NO6S
Molecular Weight331.39 g/mol
Exact Mass331.11
IUPAC Name(3S)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxobutanoic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)N[C@H](C=O)CC(=O)O)C(=O)C2
InChIInChI=1S/C14H21NO6S/c1-13(2)9-3-4-14(13,11(17)5-9)8-22(20,21)15-10(7-16)6-12(18)19/h7,9-10,15H,3-6,8H2,1-2H3,(H,18,19)/t9?,10-,14?/m0/s1
InChIKeyNHKSXHRXNUGNBJ-XIRUVYRFSA-N
XLogP0.34
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxobutanoic acid (CID 22880017) is (3S)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxobutanoic acid is CC1(C)C2CCC1(CS(=O)(=O)N[C@H](C=O)CC(=O)O)C(=O)C2.
What is the InChIKey of (3S)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxobutanoic acid?
The InChIKey is NHKSXHRXNUGNBJ-XIRUVYRFSA-N. The full InChI is InChI=1S/C14H21NO6S/c1-13(2)9-3-4-14(13,11(17)5-9)8-22(20,21)15-10(7-16)6-12(18)19/h7,9-10,15H,3-6,8H2,1-2H3,(H,18,19)/t9?,10-,14?/m0/s1.
What are the key properties of (3S)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxobutanoic acid?
(3S)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxobutanoic acid has a molecular weight of 331.39 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22880017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).