benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate

C34H28N4O2 — CID 11114077

IUPACbenzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate
SMILESO=C(On1nnc2ccccc21)[C@H](Cc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H28N4O2/c39-33(40-38-32-24-14-13-23-30(32)36-37-38)31(25-26-15-5-1-6-16-26)35-34(27-17-7-2-8-18-27,28-19-9-3-10-20-28)29-21-11-4-12-22-29/h1-24,31,35H,25H2/t31-/m0/s1
InChIKeyHCBAXYBKQLIACX-HKBQPEDESA-N
MW524.62 g/mol
LogP5.58
Rot. Bonds9

About benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate

benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate (PubChem CID 11114077) has the molecular formula C34H28N4O2 and a molecular weight of 524.62 g/mol. Its IUPAC name is benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate.

Molecular Properties

Compound Namebenzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate
PubChem CID11114077
Molecular FormulaC34H28N4O2
Molecular Weight524.62 g/mol
Exact Mass524.22
IUPAC Namebenzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate
SMILESO=C(On1nnc2ccccc21)[C@H](Cc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H28N4O2/c39-33(40-38-32-24-14-13-23-30(32)36-37-38)31(25-26-15-5-1-6-16-26)35-34(27-17-7-2-8-18-27,28-19-9-3-10-20-28)29-21-11-4-12-22-29/h1-24,31,35H,25H2/t31-/m0/s1
InChIKeyHCBAXYBKQLIACX-HKBQPEDESA-N
XLogP5.58
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate
CID 10718031
benzotriazol-1-yl (2S)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-4-methylpentanoate
CID 51341289
(2,4-dimethoxyphenyl)methyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate
CID 71146927
benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate
CID 139081333
(2,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate
CID 123676586
benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate
CID 11417792
benzyl N-[(2R)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40650676
benzotriazol-1-yl 2-acetamidoacetate
CID 11322253
benzotriazol-1-yl 2-(methylamino)acetate
CID 58945313
sodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate
CID 23678679
benzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate
CID 26793026
benzotriazol-1-yl 2-(tritylamino)-1,3-thiazole-4-carboxylate
CID 10553523

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate?
The IUPAC name of benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate (CID 11114077) is benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate.
What is the SMILES notation for benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate?
The canonical SMILES for benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate is O=C(On1nnc2ccccc21)[C@H](Cc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate?
The InChIKey is HCBAXYBKQLIACX-HKBQPEDESA-N. The full InChI is InChI=1S/C34H28N4O2/c39-33(40-38-32-24-14-13-23-30(32)36-37-38)31(25-26-15-5-1-6-16-26)35-34(27-17-7-2-8-18-27,28-19-9-3-10-20-28)29-21-11-4-12-22-29/h1-24,31,35H,25H2/t31-/m0/s1.
What are the key properties of benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate?
benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate has a molecular weight of 524.62 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate is sourced from PubChem (CID 11114077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).