benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate

C32H29N3O2 — CID 102137905

IUPACbenzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
SMILESN[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H29N3O2/c33-30(31(36)37-23-25-13-5-1-6-14-25)21-29-22-35(24-34-29)32(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,22,24,30H,21,23,33H2/t30-/m0/s1
InChIKeyHJNZJUWOXSETHS-PMERELPUSA-N
MW487.60 g/mol
LogP5.34
Rot. Bonds9

About benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate

benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate (PubChem CID 102137905) has the molecular formula C32H29N3O2 and a molecular weight of 487.60 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
PubChem CID102137905
Molecular FormulaC32H29N3O2
Molecular Weight487.60 g/mol
Exact Mass487.23
IUPAC Namebenzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
SMILESN[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H29N3O2/c33-30(31(36)37-23-25-13-5-1-6-14-25)21-29-22-35(24-34-29)32(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,22,24,30H,21,23,33H2/t30-/m0/s1
InChIKeyHJNZJUWOXSETHS-PMERELPUSA-N
XLogP5.34
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.34
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

methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
CID 53396006
(2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide
CID 50942333
methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate
CID 155065705
9H-fluoren-9-ylmethoxycarbonyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 54301529
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 51341091
benzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate
CID 25149517
(4S)-3-oxo-2-[[(1S)-1-phenylethyl]amino]-4-(phenylmethoxycarbonylamino)-5-(1-tritylimidazol-4-yl)pentanoic acid
CID 139912764
(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
CID 71173435
(2S)-2-[benzyl(formyl)amino]-3-(1-tritylimidazol-4-yl)propanoic acid
CID 134349602
azane;benzyl 2-amino-3-(5-phenylmethoxy-2-pyridinyl)propanoate
CID 174391409
2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid
CID 54068239
[1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamic acid
CID 154197289

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate?
The IUPAC name of benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate (CID 102137905) is benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate.
What is the SMILES notation for benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate?
The canonical SMILES for benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate is N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate?
The InChIKey is HJNZJUWOXSETHS-PMERELPUSA-N. The full InChI is InChI=1S/C32H29N3O2/c33-30(31(36)37-23-25-13-5-1-6-14-25)21-29-22-35(24-34-29)32(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,22,24,30H,21,23,33H2/t30-/m0/s1.
What are the key properties of benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate?
benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate has a molecular weight of 487.60 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate is sourced from PubChem (CID 102137905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).