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

C19H24BrNO5S — CID 2445661

IUPAC(3S)-3-(3-bromophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N[C@@H](CC(=O)O)c1cccc(Br)c1)C(=O)C2
InChIInChI=1S/C19H24BrNO5S/c1-18(2)13-6-7-19(18,16(22)9-13)11-27(25,26)21-15(10-17(23)24)12-4-3-5-14(20)8-12/h3-5,8,13,15,21H,6-7,9-11H2,1-2H3,(H,23,24)/t13-,15-,19-/m0/s1
InChIKeyOCTVJPVMQRBIAV-RFUYNDQBSA-N
MW458.37 g/mol
LogP3.28
Rot. Bonds7

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

(3S)-3-(3-bromophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid (PubChem CID 2445661) has the molecular formula C19H24BrNO5S and a molecular weight of 458.37 g/mol. Its IUPAC name is (3S)-3-(3-bromophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-bromophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid
PubChem CID2445661
Molecular FormulaC19H24BrNO5S
Molecular Weight458.37 g/mol
Exact Mass457.06
IUPAC Name(3S)-3-(3-bromophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N[C@@H](CC(=O)O)c1cccc(Br)c1)C(=O)C2
InChIInChI=1S/C19H24BrNO5S/c1-18(2)13-6-7-19(18,16(22)9-13)11-27(25,26)21-15(10-17(23)24)12-4-3-5-14(20)8-12/h3-5,8,13,15,21H,6-7,9-11H2,1-2H3,(H,23,24)/t13-,15-,19-/m0/s1
InChIKeyOCTVJPVMQRBIAV-RFUYNDQBSA-N
XLogP3.28
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(3-bromophenyl)-3-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid
CID 50904932
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-hydroxy-1-phenylpropyl)methanesulfonamide
CID 59854274
(3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid
CID 146134249
3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzamide
CID 3867435
2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid
CID 98219170
(2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride
CID 70234659
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-methylpropanamide
CID 142632514
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(3-methylphenyl)acetamide
CID 5240483
(2R)-2-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-methylbutanamide
CID 100909941
(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid
CID 22880024
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]methanesulfonamide
CID 100845722
2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid
CID 98218862

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid?
The IUPAC name of (3S)-3-(3-bromophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid (CID 2445661) is (3S)-3-(3-bromophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid.
What is the SMILES notation for (3S)-3-(3-bromophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid?
The canonical SMILES for (3S)-3-(3-bromophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N[C@@H](CC(=O)O)c1cccc(Br)c1)C(=O)C2.
What is the InChIKey of (3S)-3-(3-bromophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid?
The InChIKey is OCTVJPVMQRBIAV-RFUYNDQBSA-N. The full InChI is InChI=1S/C19H24BrNO5S/c1-18(2)13-6-7-19(18,16(22)9-13)11-27(25,26)21-15(10-17(23)24)12-4-3-5-14(20)8-12/h3-5,8,13,15,21H,6-7,9-11H2,1-2H3,(H,23,24)/t13-,15-,19-/m0/s1.
What are the key properties of (3S)-3-(3-bromophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid?
(3S)-3-(3-bromophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid has a molecular weight of 458.37 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromophenyl)-3-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid is sourced from PubChem (CID 2445661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).