3-[[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]propanoic acid

C25H26N2O5S — CID 41476223

IUPAC3-[[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)O)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C25H26N2O5S/c1-18-10-12-20(13-11-18)33(31,32)26(15-14-25(29)30)16-19(28)17-27-23-8-4-2-6-21(23)22-7-3-5-9-24(22)27/h2-13,19,28H,14-17H2,1H3,(H,29,30)/t19-/m0/s1
InChIKeyKEDLKKKIAVPBAV-IBGZPJMESA-N
MW466.56 g/mol
LogP3.63
Rot. Bonds9

About 3-[[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]propanoic acid

3-[[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 41476223) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 3-[[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID41476223
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name3-[[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)O)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C25H26N2O5S/c1-18-10-12-20(13-11-18)33(31,32)26(15-14-25(29)30)16-19(28)17-27-23-8-4-2-6-21(23)22-7-3-5-9-24(22)27/h2-13,19,28H,14-17H2,1H3,(H,29,30)/t19-/m0/s1
InChIKeyKEDLKKKIAVPBAV-IBGZPJMESA-N
XLogP3.63
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]propanoic acid (CID 41476223) is 3-[[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)N(CCC(=O)O)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 3-[[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is KEDLKKKIAVPBAV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-18-10-12-20(13-11-18)33(31,32)26(15-14-25(29)30)16-19(28)17-27-23-8-4-2-6-21(23)22-7-3-5-9-24(22)27/h2-13,19,28H,14-17H2,1H3,(H,29,30)/t19-/m0/s1.
What are the key properties of 3-[[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]propanoic acid?
3-[[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 466.56 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 41476223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).