tert-butyl (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]but-3-enoate

C23H27N5O2 — CID 163575893

IUPACtert-butyl (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]but-3-enoate
SMILESC=C(C)[C@H](NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27N5O2/c1-15(2)20(22(29)30-23(3,4)5)24-14-16-10-12-17(13-11-16)18-8-6-7-9-19(18)21-25-27-28-26-21/h6-13,20,24H,1,14H2,2-5H3,(H,25,26,27,28)/t20-/m0/s1
InChIKeyGDKVIDGYNXNMGF-FQEVSTJZSA-N
MW405.50 g/mol
LogP3.91
Rot. Bonds7

About tert-butyl (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]but-3-enoate

tert-butyl (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]but-3-enoate (PubChem CID 163575893) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]but-3-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]but-3-enoate
PubChem CID163575893
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Nametert-butyl (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]but-3-enoate
SMILESC=C(C)[C@H](NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27N5O2/c1-15(2)20(22(29)30-23(3,4)5)24-14-16-10-12-17(13-11-16)18-8-6-7-9-19(18)21-25-27-28-26-21/h6-13,20,24H,1,14H2,2-5H3,(H,25,26,27,28)/t20-/m0/s1
InChIKeyGDKVIDGYNXNMGF-FQEVSTJZSA-N
XLogP3.91
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoate
CID 141085923
(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 10315945
ethyl 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658053
3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 118266609
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]propan-2-yl]-2-methylpropanamide
CID 67692673
2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]quinoline-6-carboxylic acid
CID 54345927
2,5,6-trimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyridine-3-carboxylic acid;hydrochloride
CID 67909695
tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate
CID 58810554
N,1-di(propan-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917420
2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]imidazo[1,5-a]pyrimidine-6-carboxamide
CID 57119373
4-(pentanoylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]benzoic acid
CID 18929695
[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl 2-ethyl-5-(2-hydroxypropan-2-yl)-1H-imidazole-4-carboxylate
CID 70051804

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]but-3-enoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]but-3-enoate (CID 163575893) is tert-butyl (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]but-3-enoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]but-3-enoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]but-3-enoate is C=C(C)[C@H](NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]but-3-enoate?
The InChIKey is GDKVIDGYNXNMGF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-15(2)20(22(29)30-23(3,4)5)24-14-16-10-12-17(13-11-16)18-8-6-7-9-19(18)21-25-27-28-26-21/h6-13,20,24H,1,14H2,2-5H3,(H,25,26,27,28)/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]but-3-enoate?
tert-butyl (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]but-3-enoate has a molecular weight of 405.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]but-3-enoate is sourced from PubChem (CID 163575893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).