(2R)-2-amino-3-[bis(4-methylphenyl)-phenylmethyl]sulfanylpropanoic acid

C24H25NO2S — CID 21140146

IUPAC(2R)-2-amino-3-[bis(4-methylphenyl)-phenylmethyl]sulfanylpropanoic acid
SMILESCc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H25NO2S/c1-17-8-12-20(13-9-17)24(19-6-4-3-5-7-19,28-16-22(25)23(26)27)21-14-10-18(2)11-15-21/h3-15,22H,16,25H2,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyMSPIKMKQZSFDCR-QFIPXVFZSA-N
MW391.54 g/mol
LogP4.74
Rot. Bonds7

About (2R)-2-amino-3-[bis(4-methylphenyl)-phenylmethyl]sulfanylpropanoic acid

(2R)-2-amino-3-[bis(4-methylphenyl)-phenylmethyl]sulfanylpropanoic acid (PubChem CID 21140146) has the molecular formula C24H25NO2S and a molecular weight of 391.54 g/mol. Its IUPAC name is (2R)-2-amino-3-[bis(4-methylphenyl)-phenylmethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[bis(4-methylphenyl)-phenylmethyl]sulfanylpropanoic acid
PubChem CID21140146
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Name(2R)-2-amino-3-[bis(4-methylphenyl)-phenylmethyl]sulfanylpropanoic acid
SMILESCc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H25NO2S/c1-17-8-12-20(13-9-17)24(19-6-4-3-5-7-19,28-16-22(25)23(26)27)21-14-10-18(2)11-15-21/h3-15,22H,16,25H2,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyMSPIKMKQZSFDCR-QFIPXVFZSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[bis(4-methylphenyl)-phenylmethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[bis(4-methylphenyl)-phenylmethyl]sulfanylpropanoic acid (CID 21140146) is (2R)-2-amino-3-[bis(4-methylphenyl)-phenylmethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[bis(4-methylphenyl)-phenylmethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[bis(4-methylphenyl)-phenylmethyl]sulfanylpropanoic acid is Cc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-2-amino-3-[bis(4-methylphenyl)-phenylmethyl]sulfanylpropanoic acid?
The InChIKey is MSPIKMKQZSFDCR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25NO2S/c1-17-8-12-20(13-9-17)24(19-6-4-3-5-7-19,28-16-22(25)23(26)27)21-14-10-18(2)11-15-21/h3-15,22H,16,25H2,1-2H3,(H,26,27)/t22-/m0/s1.
What are the key properties of (2R)-2-amino-3-[bis(4-methylphenyl)-phenylmethyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[bis(4-methylphenyl)-phenylmethyl]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 (2R)-2-amino-3-[bis(4-methylphenyl)-phenylmethyl]sulfanylpropanoic acid is sourced from PubChem (CID 21140146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).