(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid

C41H35N3O4 — CID 172529180

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid
SMILESC[C@@](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C41H35N3O4/c1-40(38(45)46,43-39(47)48-27-37-35-23-13-11-21-33(35)34-22-12-14-24-36(34)37)25-32-26-44(28-42-32)41(29-15-5-2-6-16-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31/h2-24,26,28,37H,25,27H2,1H3,(H,43,47)(H,45,46)/t40-/m0/s1
InChIKeyVVTFZPBWBSHIGR-FAIXQHPJSA-N
MW633.75 g/mol
LogP7.65
Rot. Bonds10

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid (PubChem CID 172529180) has the molecular formula C41H35N3O4 and a molecular weight of 633.75 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid
PubChem CID172529180
Molecular FormulaC41H35N3O4
Molecular Weight633.75 g/mol
Exact Mass633.26
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid
SMILESC[C@@](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C41H35N3O4/c1-40(38(45)46,43-39(47)48-27-37-35-23-13-11-21-33(35)34-22-12-14-24-36(34)37)25-32-26-44(28-42-32)41(29-15-5-2-6-16-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31/h2-24,26,28,37H,25,27H2,1H3,(H,43,47)(H,45,46)/t40-/m0/s1
InChIKeyVVTFZPBWBSHIGR-FAIXQHPJSA-N
XLogP7.65
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid
CID 71309336
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
(2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 146680013
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 171703044
[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate
CID 51341491
3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 75627314
(2S,3R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 16663514
9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
CID 50941954
9H-fluoren-9-ylmethoxycarbonyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 54301529
3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
3-(4-cyclopropylpyrazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 165490496
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid
CID 72557481

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid (CID 172529180) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid is C[C@@](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid?
The InChIKey is VVTFZPBWBSHIGR-FAIXQHPJSA-N. The full InChI is InChI=1S/C41H35N3O4/c1-40(38(45)46,43-39(47)48-27-37-35-23-13-11-21-33(35)34-22-12-14-24-36(34)37)25-32-26-44(28-42-32)41(29-15-5-2-6-16-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31/h2-24,26,28,37H,25,27H2,1H3,(H,43,47)(H,45,46)/t40-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid has a molecular weight of 633.75 g/mol, XLogP of 7.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 172529180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).