(2R)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-tritylsulfanylpropanoic acid

C44H40N2O3S2 — CID 24860492

IUPAC(2R)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-tritylsulfanylpropanoic acid
SMILESN[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C44H40N2O3S2/c45-39(31-50-43(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35)41(47)46-40(42(48)49)32-51-44(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30,39-40H,31-32,45H2,(H,46,47)(H,48,49)/t39-,40-/m0/s1
InChIKeyLFEFTIFZIBYSGE-ZAQUEYBZSA-N
MW708.95 g/mol
LogP8.33
Rot. Bonds15

About (2R)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-tritylsulfanylpropanoic acid

(2R)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-tritylsulfanylpropanoic acid (PubChem CID 24860492) has the molecular formula C44H40N2O3S2 and a molecular weight of 708.95 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-tritylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-tritylsulfanylpropanoic acid
PubChem CID24860492
Molecular FormulaC44H40N2O3S2
Molecular Weight708.95 g/mol
Exact Mass708.25
IUPAC Name(2R)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-tritylsulfanylpropanoic acid
SMILESN[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C44H40N2O3S2/c45-39(31-50-43(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35)41(47)46-40(42(48)49)32-51-44(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30,39-40H,31-32,45H2,(H,46,47)(H,48,49)/t39-,40-/m0/s1
InChIKeyLFEFTIFZIBYSGE-ZAQUEYBZSA-N
XLogP8.33
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.95
LogP ≤ 58.33
H-Bond Donors ≤ 53
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-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-tritylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-tritylsulfanylpropanoic acid (CID 24860492) is (2R)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-tritylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-tritylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-tritylsulfanylpropanoic acid is N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-tritylsulfanylpropanoic acid?
The InChIKey is LFEFTIFZIBYSGE-ZAQUEYBZSA-N. The full InChI is InChI=1S/C44H40N2O3S2/c45-39(31-50-43(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35)41(47)46-40(42(48)49)32-51-44(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30,39-40H,31-32,45H2,(H,46,47)(H,48,49)/t39-,40-/m0/s1.
What are the key properties of (2R)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-tritylsulfanylpropanoic acid?
(2R)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-tritylsulfanylpropanoic acid has a molecular weight of 708.95 g/mol, XLogP of 8.33, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]-3-tritylsulfanylpropanoic acid is sourced from PubChem (CID 24860492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).