(2R)-2-amino-3-[[2-(3-chlorophenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid

C24H22ClNO2S — CID 122195345

IUPAC(2R)-2-amino-3-[[2-(3-chlorophenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid
SMILESN[C@@H](CSC1(c2cccc(Cl)c2)c2ccccc2CCc2ccccc21)C(=O)O
InChIInChI=1S/C24H22ClNO2S/c25-19-9-5-8-18(14-19)24(29-15-22(26)23(27)28)20-10-3-1-6-16(20)12-13-17-7-2-4-11-21(17)24/h1-11,14,22H,12-13,15,26H2,(H,27,28)/t22-/m0/s1
InChIKeyCCHRUWHJOUAPQZ-QFIPXVFZSA-N
MW423.97 g/mol
LogP4.88
Rot. Bonds5

About (2R)-2-amino-3-[[2-(3-chlorophenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid

(2R)-2-amino-3-[[2-(3-chlorophenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid (PubChem CID 122195345) has the molecular formula C24H22ClNO2S and a molecular weight of 423.97 g/mol. Its IUPAC name is (2R)-2-amino-3-[[2-(3-chlorophenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[2-(3-chlorophenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid
PubChem CID122195345
Molecular FormulaC24H22ClNO2S
Molecular Weight423.97 g/mol
Exact Mass423.11
IUPAC Name(2R)-2-amino-3-[[2-(3-chlorophenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid
SMILESN[C@@H](CSC1(c2cccc(Cl)c2)c2ccccc2CCc2ccccc21)C(=O)O
InChIInChI=1S/C24H22ClNO2S/c25-19-9-5-8-18(14-19)24(29-15-22(26)23(27)28)20-10-3-1-6-16(20)12-13-17-7-2-4-11-21(17)24/h1-11,14,22H,12-13,15,26H2,(H,27,28)/t22-/m0/s1
InChIKeyCCHRUWHJOUAPQZ-QFIPXVFZSA-N
XLogP4.88
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-amino-3-[[2-(3-chlorophenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[2-(3-chlorophenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[2-(3-chlorophenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid (CID 122195345) is (2R)-2-amino-3-[[2-(3-chlorophenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[2-(3-chlorophenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[2-(3-chlorophenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid is N[C@@H](CSC1(c2cccc(Cl)c2)c2ccccc2CCc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[[2-(3-chlorophenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid?
The InChIKey is CCHRUWHJOUAPQZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22ClNO2S/c25-19-9-5-8-18(14-19)24(29-15-22(26)23(27)28)20-10-3-1-6-16(20)12-13-17-7-2-4-11-21(17)24/h1-11,14,22H,12-13,15,26H2,(H,27,28)/t22-/m0/s1.
What are the key properties of (2R)-2-amino-3-[[2-(3-chlorophenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid?
(2R)-2-amino-3-[[2-(3-chlorophenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid has a molecular weight of 423.97 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[2-(3-chlorophenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid is sourced from PubChem (CID 122195345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).