(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate

C44H31F5N2O5 — CID 15138257

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
SMILESO=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H31F5N2O5/c45-36-37(46)39(48)41(40(49)38(36)47)56-42(53)34(50-43(54)55-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)24-35(52)51-44(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,50,54)(H,51,52)/t34-/m0/s1
InChIKeyYSONQVIVMGOLBG-UMSFTDKQSA-N
MW762.73 g/mol
LogP8.69
Rot. Bonds11

About (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate

(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate (PubChem CID 15138257) has the molecular formula C44H31F5N2O5 and a molecular weight of 762.73 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
PubChem CID15138257
Molecular FormulaC44H31F5N2O5
Molecular Weight762.73 g/mol
Exact Mass762.22
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
SMILESO=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H31F5N2O5/c45-36-37(46)39(48)41(40(49)38(36)47)56-42(53)34(50-43(54)55-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)24-35(52)51-44(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,50,54)(H,51,52)/t34-/m0/s1
InChIKeyYSONQVIVMGOLBG-UMSFTDKQSA-N
XLogP8.69
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.73
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
CID 3536635
methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate
CID 101255450
6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid
CID 101393129
trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate
CID 175747669
(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid
CID 176519040
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 10438746
11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid
CID 101393139
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid
CID 146381788
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoate
CID 11157336
9H-fluoren-9-ylmethyl N-[(2S)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 53230057
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11377796
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid
CID 163335637

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate (CID 15138257) is (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate is O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate?
The InChIKey is YSONQVIVMGOLBG-UMSFTDKQSA-N. The full InChI is InChI=1S/C44H31F5N2O5/c45-36-37(46)39(48)41(40(49)38(36)47)56-42(53)34(50-43(54)55-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)24-35(52)51-44(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,50,54)(H,51,52)/t34-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate?
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate has a molecular weight of 762.73 g/mol, XLogP of 8.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate is sourced from PubChem (CID 15138257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).