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

C23H32N4O6S — CID 59925521

IUPAC(2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)N[C@@H](Cc1ccc(OCCCCN=[N+]=[N-])cc1)C(=O)O)C(=O)C2
InChIInChI=1S/C23H32N4O6S/c1-22(2)17-9-10-23(22,20(28)14-17)15-34(31,32)26-19(21(29)30)13-16-5-7-18(8-6-16)33-12-4-3-11-25-27-24/h5-8,17,19,26H,3-4,9-15H2,1-2H3,(H,29,30)/t17?,19-,23?/m0/s1
InChIKeyDQTSVHPTOZSDRK-YZOUICBYSA-N
MW492.60 g/mol
LogP3.47
Rot. Bonds13

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

(2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid (PubChem CID 59925521) has the molecular formula C23H32N4O6S and a molecular weight of 492.60 g/mol. Its IUPAC name is (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid
PubChem CID59925521
Molecular FormulaC23H32N4O6S
Molecular Weight492.60 g/mol
Exact Mass492.20
IUPAC Name(2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)N[C@@H](Cc1ccc(OCCCCN=[N+]=[N-])cc1)C(=O)O)C(=O)C2
InChIInChI=1S/C23H32N4O6S/c1-22(2)17-9-10-23(22,20(28)14-17)15-34(31,32)26-19(21(29)30)13-16-5-7-18(8-6-16)33-12-4-3-11-25-27-24/h5-8,17,19,26H,3-4,9-15H2,1-2H3,(H,29,30)/t17?,19-,23?/m0/s1
InChIKeyDQTSVHPTOZSDRK-YZOUICBYSA-N
XLogP3.47
TPSA158.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate
CID 174403687
3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid
CID 23576963
(2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid
CID 70097707
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
(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid
CID 22880024
(2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid
CID 70098626
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide
CID 100834467
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-hydroxy-1-phenylpropyl)methanesulfonamide
CID 59854274
(2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid
CID 59925523
benzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride
CID 159254418
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 (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid (CID 59925521) is (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid is CC1(C)C2CCC1(CS(=O)(=O)N[C@@H](Cc1ccc(OCCCCN=[N+]=[N-])cc1)C(=O)O)C(=O)C2.
What is the InChIKey of (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid?
The InChIKey is DQTSVHPTOZSDRK-YZOUICBYSA-N. The full InChI is InChI=1S/C23H32N4O6S/c1-22(2)17-9-10-23(22,20(28)14-17)15-34(31,32)26-19(21(29)30)13-16-5-7-18(8-6-16)33-12-4-3-11-25-27-24/h5-8,17,19,26H,3-4,9-15H2,1-2H3,(H,29,30)/t17?,19-,23?/m0/s1.
What are the key properties of (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid?
(2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid has a molecular weight of 492.60 g/mol, XLogP of 3.47, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid is sourced from PubChem (CID 59925521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).