(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-tritylsulfanylpropanoic acid

C32H31NO3S2 — CID 14390751

IUPAC(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-tritylsulfanylpropanoic acid
SMILESO=C(N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C(CS)Cc1ccccc1
InChIInChI=1S/C32H31NO3S2/c34-30(25(22-37)21-24-13-5-1-6-14-24)33-29(31(35)36)23-38-32(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,25,29,37H,21-23H2,(H,33,34)(H,35,36)/t25?,29-/m1/s1
InChIKeyHBNNXGOBWORHML-SNSSHHSLSA-N
MW541.74 g/mol
LogP6.07
Rot. Bonds12

About (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-tritylsulfanylpropanoic acid

(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-tritylsulfanylpropanoic acid (PubChem CID 14390751) has the molecular formula C32H31NO3S2 and a molecular weight of 541.74 g/mol. Its IUPAC name is (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-tritylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-tritylsulfanylpropanoic acid
PubChem CID14390751
Molecular FormulaC32H31NO3S2
Molecular Weight541.74 g/mol
Exact Mass541.17
IUPAC Name(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-tritylsulfanylpropanoic acid
SMILESO=C(N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C(CS)Cc1ccccc1
InChIInChI=1S/C32H31NO3S2/c34-30(25(22-37)21-24-13-5-1-6-14-24)33-29(31(35)36)23-38-32(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,25,29,37H,21-23H2,(H,33,34)(H,35,36)/t25?,29-/m1/s1
InChIKeyHBNNXGOBWORHML-SNSSHHSLSA-N
XLogP6.07
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-tritylsulfanylpropanoic acid?
The IUPAC name of (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-tritylsulfanylpropanoic acid (CID 14390751) is (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-tritylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-tritylsulfanylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-tritylsulfanylpropanoic acid is O=C(N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C(CS)Cc1ccccc1.
What is the InChIKey of (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-tritylsulfanylpropanoic acid?
The InChIKey is HBNNXGOBWORHML-SNSSHHSLSA-N. The full InChI is InChI=1S/C32H31NO3S2/c34-30(25(22-37)21-24-13-5-1-6-14-24)33-29(31(35)36)23-38-32(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,25,29,37H,21-23H2,(H,33,34)(H,35,36)/t25?,29-/m1/s1.
What are the key properties of (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-tritylsulfanylpropanoic acid?
(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-tritylsulfanylpropanoic acid has a molecular weight of 541.74 g/mol, XLogP of 6.07, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-tritylsulfanylpropanoic acid is sourced from PubChem (CID 14390751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).