(2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid

C42H35N5O2 — CID 139650872

IUPAC(2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H35N5O2/c48-41(49)39(29-31-15-5-1-6-16-31)43-30-32-25-27-33(28-26-32)37-23-13-14-24-38(37)40-44-45-46-47(40)42(34-17-7-2-8-18-34,35-19-9-3-10-20-35)36-21-11-4-12-22-36/h1-28,39,43H,29-30H2,(H,48,49)/t39-/m0/s1
InChIKeyREGZJNPTOUREGL-KDXMTYKHSA-N
MW641.78 g/mol
LogP7.63
Rot. Bonds12

About (2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid

(2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid (PubChem CID 139650872) has the molecular formula C42H35N5O2 and a molecular weight of 641.78 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid
PubChem CID139650872
Molecular FormulaC42H35N5O2
Molecular Weight641.78 g/mol
Exact Mass641.28
IUPAC Name(2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H35N5O2/c48-41(49)39(29-31-15-5-1-6-16-31)43-30-32-25-27-33(28-26-32)37-23-13-14-24-38(37)40-44-45-46-47(40)42(34-17-7-2-8-18-34,35-19-9-3-10-20-35)36-21-11-4-12-22-36/h1-28,39,43H,29-30H2,(H,48,49)/t39-/m0/s1
InChIKeyREGZJNPTOUREGL-KDXMTYKHSA-N
XLogP7.63
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.78
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate
CID 71199611
[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine
CID 22172786
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]hexanenitrile
CID 139626458
(2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 67590007
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
ethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate
CID 140986332
N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide
CID 77171600
ethyl 1-(3-phenylpropyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]pyrazole-4-carboxylate
CID 139665714
3-[[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid
CID 67390838
3-amino-3-methyl-N-[(2R)-1-oxo-1-[N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]anilino]butan-2-yl]butanamide
CID 101041498
5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 70052454

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid (CID 139650872) is (2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid is O=C(O)[C@H](Cc1ccccc1)NCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid?
The InChIKey is REGZJNPTOUREGL-KDXMTYKHSA-N. The full InChI is InChI=1S/C42H35N5O2/c48-41(49)39(29-31-15-5-1-6-16-31)43-30-32-25-27-33(28-26-32)37-23-13-14-24-38(37)40-44-45-46-47(40)42(34-17-7-2-8-18-34,35-19-9-3-10-20-35)36-21-11-4-12-22-36/h1-28,39,43H,29-30H2,(H,48,49)/t39-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid?
(2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid has a molecular weight of 641.78 g/mol, XLogP of 7.63, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 139650872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).