2-amino-3-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylpropanoic acid

C24H25NO2S — CID 71664710

IUPAC2-amino-3-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylpropanoic acid
SMILESCc1ccc(C(SCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C24H25NO2S/c1-17-13-14-21(15-18(17)2)24(19-9-5-3-6-10-19,20-11-7-4-8-12-20)28-16-22(25)23(26)27/h3-15,22H,16,25H2,1-2H3,(H,26,27)
InChIKeyFJGPSDKLLKURQL-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.74
Rot. Bonds7

About 2-amino-3-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylpropanoic acid

2-amino-3-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylpropanoic acid (PubChem CID 71664710) has the molecular formula C24H25NO2S and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-amino-3-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylpropanoic acid
PubChem CID71664710
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Name2-amino-3-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylpropanoic acid
SMILESCc1ccc(C(SCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C24H25NO2S/c1-17-13-14-21(15-18(17)2)24(19-9-5-3-6-10-19,20-11-7-4-8-12-20)28-16-22(25)23(26)27/h3-15,22H,16,25H2,1-2H3,(H,26,27)
InChIKeyFJGPSDKLLKURQL-UHFFFAOYSA-N
XLogP4.74
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-[diphenyl-(4-phenylphenyl)methyl]sulfanylpropanoic acid
CID 51356551
(2R)-2-amino-3-[(4-hydroxyphenyl)-diphenylmethyl]sulfanylpropanoic acid
CID 24860496
(2R)-2-amino-3-[(3-chlorophenyl)-diphenylmethyl]sulfanylpropanoic acid
CID 57326474
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]propanoic acid
CID 24860491
(2R)-2-amino-3-[(2-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid
CID 67126813
2-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylethanamine
CID 71583036
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid
CID 146572168
(2R)-2-amino-3-tritylsulfanylpropanamide;sulfuric acid
CID 170847509
tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride
CID 131697882
(2R)-2-amino-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanamide
CID 71170093
(2R)-2-amino-3-[naphthalen-1-yl(diphenyl)methyl]sulfanylpropanoic acid
CID 24860488
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetic acid
CID 21117270

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylpropanoic acid (CID 71664710) is 2-amino-3-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylpropanoic acid is Cc1ccc(C(SCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of 2-amino-3-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylpropanoic acid?
The InChIKey is FJGPSDKLLKURQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2S/c1-17-13-14-21(15-18(17)2)24(19-9-5-3-6-10-19,20-11-7-4-8-12-20)28-16-22(25)23(26)27/h3-15,22H,16,25H2,1-2H3,(H,26,27).
What are the key properties of 2-amino-3-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylpropanoic acid?
2-amino-3-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylpropanoic acid has a molecular weight of 391.54 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylpropanoic acid is sourced from PubChem (CID 71664710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).