(2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid

C21H27NO7S — CID 10646632

IUPAC(2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid
SMILESCc1ccc(S(=O)(=O)[C@@H]2[C@@H](O[C@@H](C)C(=O)O)[C@@H]3C=C[C@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H27NO7S/c1-12-6-8-14(9-7-12)30(26,27)18-16-11-10-15(17(18)28-13(2)19(23)24)22(16)20(25)29-21(3,4)5/h6-11,13,15-18H,1-5H3,(H,23,24)/t13-,15-,16+,17-,18-/m0/s1
InChIKeyWWGGHKPWHGTBTC-JFMONLCZSA-N
MW437.51 g/mol
LogP2.55
Rot. Bonds5

About (2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid

(2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid (PubChem CID 10646632) has the molecular formula C21H27NO7S and a molecular weight of 437.51 g/mol. Its IUPAC name is (2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid
PubChem CID10646632
Molecular FormulaC21H27NO7S
Molecular Weight437.51 g/mol
Exact Mass437.15
IUPAC Name(2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid
SMILESCc1ccc(S(=O)(=O)[C@@H]2[C@@H](O[C@@H](C)C(=O)O)[C@@H]3C=C[C@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H27NO7S/c1-12-6-8-14(9-7-12)30(26,27)18-16-11-10-15(17(18)28-13(2)19(23)24)22(16)20(25)29-21(3,4)5/h6-11,13,15-18H,1-5H3,(H,23,24)/t13-,15-,16+,17-,18-/m0/s1
InChIKeyWWGGHKPWHGTBTC-JFMONLCZSA-N
XLogP2.55
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid?
The IUPAC name of (2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid (CID 10646632) is (2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid.
What is the SMILES notation for (2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid?
The canonical SMILES for (2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid is Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](O[C@@H](C)C(=O)O)[C@@H]3C=C[C@H]2N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of (2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid?
The InChIKey is WWGGHKPWHGTBTC-JFMONLCZSA-N. The full InChI is InChI=1S/C21H27NO7S/c1-12-6-8-14(9-7-12)30(26,27)18-16-11-10-15(17(18)28-13(2)19(23)24)22(16)20(25)29-21(3,4)5/h6-11,13,15-18H,1-5H3,(H,23,24)/t13-,15-,16+,17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid?
(2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid has a molecular weight of 437.51 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid is sourced from PubChem (CID 10646632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).