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

C24H25NO4S — CID 24860498

IUPAC(2R)-2-amino-3-[bis[4-(hydroxymethyl)phenyl]-phenylmethyl]sulfanylpropanoic acid
SMILESN[C@@H](CSC(c1ccccc1)(c1ccc(CO)cc1)c1ccc(CO)cc1)C(=O)O
InChIInChI=1S/C24H25NO4S/c25-22(23(28)29)16-30-24(19-4-2-1-3-5-19,20-10-6-17(14-26)7-11-20)21-12-8-18(15-27)9-13-21/h1-13,22,26-27H,14-16,25H2,(H,28,29)/t22-/m0/s1
InChIKeyDMUWUCHXRLLLKO-QFIPXVFZSA-N
MW423.53 g/mol
LogP3.11
Rot. Bonds9

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

(2R)-2-amino-3-[bis[4-(hydroxymethyl)phenyl]-phenylmethyl]sulfanylpropanoic acid (PubChem CID 24860498) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is (2R)-2-amino-3-[bis[4-(hydroxymethyl)phenyl]-phenylmethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[bis[4-(hydroxymethyl)phenyl]-phenylmethyl]sulfanylpropanoic acid
PubChem CID24860498
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name(2R)-2-amino-3-[bis[4-(hydroxymethyl)phenyl]-phenylmethyl]sulfanylpropanoic acid
SMILESN[C@@H](CSC(c1ccccc1)(c1ccc(CO)cc1)c1ccc(CO)cc1)C(=O)O
InChIInChI=1S/C24H25NO4S/c25-22(23(28)29)16-30-24(19-4-2-1-3-5-19,20-10-6-17(14-26)7-11-20)21-12-8-18(15-27)9-13-21/h1-13,22,26-27H,14-16,25H2,(H,28,29)/t22-/m0/s1
InChIKeyDMUWUCHXRLLLKO-QFIPXVFZSA-N
XLogP3.11
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(hydroxymethyl)phenyl]-phenylmethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[bis[4-(hydroxymethyl)phenyl]-phenylmethyl]sulfanylpropanoic acid (CID 24860498) is (2R)-2-amino-3-[bis[4-(hydroxymethyl)phenyl]-phenylmethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[bis[4-(hydroxymethyl)phenyl]-phenylmethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[bis[4-(hydroxymethyl)phenyl]-phenylmethyl]sulfanylpropanoic acid is N[C@@H](CSC(c1ccccc1)(c1ccc(CO)cc1)c1ccc(CO)cc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[bis[4-(hydroxymethyl)phenyl]-phenylmethyl]sulfanylpropanoic acid?
The InChIKey is DMUWUCHXRLLLKO-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25NO4S/c25-22(23(28)29)16-30-24(19-4-2-1-3-5-19,20-10-6-17(14-26)7-11-20)21-12-8-18(15-27)9-13-21/h1-13,22,26-27H,14-16,25H2,(H,28,29)/t22-/m0/s1.
What are the key properties of (2R)-2-amino-3-[bis[4-(hydroxymethyl)phenyl]-phenylmethyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[bis[4-(hydroxymethyl)phenyl]-phenylmethyl]sulfanylpropanoic acid has a molecular weight of 423.53 g/mol, XLogP of 3.11, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[bis[4-(hydroxymethyl)phenyl]-phenylmethyl]sulfanylpropanoic acid is sourced from PubChem (CID 24860498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).