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

C24H23NO2S — CID 70052856

IUPAC(2R)-2-amino-3-[(2-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)sulfanyl]propanoic acid
SMILESN[C@@H](CSC1(c2ccccc2)c2ccccc2CCc2ccccc21)C(=O)O
InChIInChI=1S/C24H23NO2S/c25-22(23(26)27)16-28-24(19-10-2-1-3-11-19)20-12-6-4-8-17(20)14-15-18-9-5-7-13-21(18)24/h1-13,22H,14-16,25H2,(H,26,27)/t22-/m0/s1
InChIKeyMGXXIAGFVCXNGK-QFIPXVFZSA-N
MW389.52 g/mol
LogP4.22
Rot. Bonds5

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

(2R)-2-amino-3-[(2-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)sulfanyl]propanoic acid (PubChem CID 70052856) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is (2R)-2-amino-3-[(2-phenyl-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-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)sulfanyl]propanoic acid
PubChem CID70052856
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC Name(2R)-2-amino-3-[(2-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)sulfanyl]propanoic acid
SMILESN[C@@H](CSC1(c2ccccc2)c2ccccc2CCc2ccccc21)C(=O)O
InChIInChI=1S/C24H23NO2S/c25-22(23(26)27)16-28-24(19-10-2-1-3-11-19)20-12-6-4-8-17(20)14-15-18-9-5-7-13-21(18)24/h1-13,22H,14-16,25H2,(H,26,27)/t22-/m0/s1
InChIKeyMGXXIAGFVCXNGK-QFIPXVFZSA-N
XLogP4.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-amino-3-[(2-phenyl-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-phenyl-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-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)sulfanyl]propanoic acid (CID 70052856) is (2R)-2-amino-3-[(2-phenyl-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-phenyl-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-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)sulfanyl]propanoic acid is N[C@@H](CSC1(c2ccccc2)c2ccccc2CCc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(2-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)sulfanyl]propanoic acid?
The InChIKey is MGXXIAGFVCXNGK-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23NO2S/c25-22(23(26)27)16-28-24(19-10-2-1-3-11-19)20-12-6-4-8-17(20)14-15-18-9-5-7-13-21(18)24/h1-13,22H,14-16,25H2,(H,26,27)/t22-/m0/s1.
What are the key properties of (2R)-2-amino-3-[(2-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)sulfanyl]propanoic acid?
(2R)-2-amino-3-[(2-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)sulfanyl]propanoic acid has a molecular weight of 389.52 g/mol, XLogP of 4.22, 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-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)sulfanyl]propanoic acid is sourced from PubChem (CID 70052856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).