2-amino-3-(10,10-dimethyl-9-phenylanthracen-9-yl)sulfanylpropanoic acid

C25H25NO2S — CID 70056074

IUPAC2-amino-3-(10,10-dimethyl-9-phenylanthracen-9-yl)sulfanylpropanoic acid
SMILESCC1(C)c2ccccc2C(SCC(N)C(=O)O)(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H25NO2S/c1-24(2)18-12-6-8-14-20(18)25(17-10-4-3-5-11-17,29-16-22(26)23(27)28)21-15-9-7-13-19(21)24/h3-15,22H,16,26H2,1-2H3,(H,27,28)
InChIKeyQFGXSFFSBGCPKP-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.76
Rot. Bonds5

About 2-amino-3-(10,10-dimethyl-9-phenylanthracen-9-yl)sulfanylpropanoic acid

2-amino-3-(10,10-dimethyl-9-phenylanthracen-9-yl)sulfanylpropanoic acid (PubChem CID 70056074) has the molecular formula C25H25NO2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-amino-3-(10,10-dimethyl-9-phenylanthracen-9-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(10,10-dimethyl-9-phenylanthracen-9-yl)sulfanylpropanoic acid
PubChem CID70056074
Molecular FormulaC25H25NO2S
Molecular Weight403.55 g/mol
Exact Mass403.16
IUPAC Name2-amino-3-(10,10-dimethyl-9-phenylanthracen-9-yl)sulfanylpropanoic acid
SMILESCC1(C)c2ccccc2C(SCC(N)C(=O)O)(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H25NO2S/c1-24(2)18-12-6-8-14-20(18)25(17-10-4-3-5-11-17,29-16-22(26)23(27)28)21-15-9-7-13-19(21)24/h3-15,22H,16,26H2,1-2H3,(H,27,28)
InChIKeyQFGXSFFSBGCPKP-UHFFFAOYSA-N
XLogP4.76
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(10,10-dimethyl-9-phenylanthracen-9-yl)sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-(10,10-dimethyl-9-phenylanthracen-9-yl)sulfanylpropanoic acid (CID 70056074) is 2-amino-3-(10,10-dimethyl-9-phenylanthracen-9-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-(10,10-dimethyl-9-phenylanthracen-9-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-(10,10-dimethyl-9-phenylanthracen-9-yl)sulfanylpropanoic acid is CC1(C)c2ccccc2C(SCC(N)C(=O)O)(c2ccccc2)c2ccccc21.
What is the InChIKey of 2-amino-3-(10,10-dimethyl-9-phenylanthracen-9-yl)sulfanylpropanoic acid?
The InChIKey is QFGXSFFSBGCPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2S/c1-24(2)18-12-6-8-14-20(18)25(17-10-4-3-5-11-17,29-16-22(26)23(27)28)21-15-9-7-13-19(21)24/h3-15,22H,16,26H2,1-2H3,(H,27,28).
What are the key properties of 2-amino-3-(10,10-dimethyl-9-phenylanthracen-9-yl)sulfanylpropanoic acid?
2-amino-3-(10,10-dimethyl-9-phenylanthracen-9-yl)sulfanylpropanoic acid has a molecular weight of 403.55 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(10,10-dimethyl-9-phenylanthracen-9-yl)sulfanylpropanoic acid is sourced from PubChem (CID 70056074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).