tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate

C42H43N5O2 — CID 58810554

IUPACtert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate
SMILESCC(C)[C@H](NCc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C42H43N5O2/c1-30(2)38(40(48)49-41(3,4)5)43-29-31-25-27-32(28-26-31)36-23-15-16-24-37(36)39-44-46-47(45-39)42(33-17-9-6-10-18-33,34-19-11-7-12-20-34)35-21-13-8-14-22-35/h6-28,30,38,43H,29H2,1-5H3/t38-/m0/s1
InChIKeyAJGYQFPBUNAFOB-LHEWISCISA-N
MW649.84 g/mol
LogP8.30
Rot. Bonds11

About tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate

tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate (PubChem CID 58810554) has the molecular formula C42H43N5O2 and a molecular weight of 649.84 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate
PubChem CID58810554
Molecular FormulaC42H43N5O2
Molecular Weight649.84 g/mol
Exact Mass649.34
IUPAC Nametert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate
SMILESCC(C)[C@H](NCc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C42H43N5O2/c1-30(2)38(40(48)49-41(3,4)5)43-29-31-25-27-32(28-26-31)36-23-15-16-24-37(36)39-44-46-47(45-39)42(33-17-9-6-10-18-33,34-19-11-7-12-20-34)35-21-13-8-14-22-35/h6-28,30,38,43H,29H2,1-5H3/t38-/m0/s1
InChIKeyAJGYQFPBUNAFOB-LHEWISCISA-N
XLogP8.30
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.84
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate with MolForge

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Related Compounds

N-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine
CID 139605876
hydroxy-[6-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-1-nitrooxy-6-oxohexan-2-yl]oxy-oxoazanium
CID 90877560
(2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid
CID 59894530
4-[2-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]phenyl]benzoic acid
CID 19388299
tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 71918080
(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 10315945
benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate
CID 118268344
methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10908851
methyl 2-butyl-5-ethyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate
CID 67756670
2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 59778746
tert-butyl (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]but-3-enoate
CID 163575893
ethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate
CID 10259262

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate (CID 58810554) is tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate is CC(C)[C@H](NCc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate?
The InChIKey is AJGYQFPBUNAFOB-LHEWISCISA-N. The full InChI is InChI=1S/C42H43N5O2/c1-30(2)38(40(48)49-41(3,4)5)43-29-31-25-27-32(28-26-31)36-23-15-16-24-37(36)39-44-46-47(45-39)42(33-17-9-6-10-18-33,34-19-11-7-12-20-34)35-21-13-8-14-22-35/h6-28,30,38,43H,29H2,1-5H3/t38-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate?
tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate has a molecular weight of 649.84 g/mol, XLogP of 8.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate is sourced from PubChem (CID 58810554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).