(2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid

C30H26N4O2 — CID 59894530

IUPAC(2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid
SMILESC[C@@H](Cc1ccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1)C(=O)O
InChIInChI=1S/C30H26N4O2/c1-22(29(35)36)21-23-17-19-24(20-18-23)28-31-33-34(32-28)30(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20,22H,21H2,1H3,(H,35,36)/t22-/m0/s1
InChIKeyZNXKHLMPGBRSGP-QFIPXVFZSA-N
MW474.56 g/mol
LogP5.44
Rot. Bonds8

About (2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid

(2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid (PubChem CID 59894530) has the molecular formula C30H26N4O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is (2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid
PubChem CID59894530
Molecular FormulaC30H26N4O2
Molecular Weight474.56 g/mol
Exact Mass474.21
IUPAC Name(2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid
SMILESC[C@@H](Cc1ccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1)C(=O)O
InChIInChI=1S/C30H26N4O2/c1-22(29(35)36)21-23-17-19-24(20-18-23)28-31-33-34(32-28)30(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20,22H,21H2,1H3,(H,35,36)/t22-/m0/s1
InChIKeyZNXKHLMPGBRSGP-QFIPXVFZSA-N
XLogP5.44
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-1-[3-(2-trityltetrazol-5-yl)phenyl]propane-1,2-diol
CID 70353435
5-(4-nitrophenyl)-2-trityltetrazole
CID 12035042
2-hydroxy-1-[3-(2-trityltetrazol-5-yl)phenyl]pent-3-en-1-one
CID 67934245
tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate
CID 58810554
2-tert-butyl-5-phenyltetrazole;propanoic acid
CID 70399498
3-[4-(2-tert-butyltetrazol-5-yl)phenyl]propanoic acid
CID 14888730
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7634209
5-(5-methyl-2-phenylphenyl)-2-trityltetrazole
CID 67300435
2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde
CID 10438327
2-(2-trityltetrazol-5-yl)acetamide
CID 131728059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid (CID 59894530) is (2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid is C[C@@H](Cc1ccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid?
The InChIKey is ZNXKHLMPGBRSGP-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H26N4O2/c1-22(29(35)36)21-23-17-19-24(20-18-23)28-31-33-34(32-28)30(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20,22H,21H2,1H3,(H,35,36)/t22-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid?
(2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid has a molecular weight of 474.56 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 59894530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).