(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid

C39H34N2O5 — CID 23231891

IUPAC(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid
SMILESO=C(C[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H34N2O5/c42-36(41-39(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30)24-27(37(43)44)25-40-38(45)46-26-35-33-22-12-10-20-31(33)32-21-11-13-23-34(32)35/h1-23,27,35H,24-26H2,(H,40,45)(H,41,42)(H,43,44)/t27-/m1/s1
InChIKeyCPTNRURTIVKSRK-HHHXNRCGSA-N
MW610.71 g/mol
LogP6.72
Rot. Bonds11

About (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid

(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid (PubChem CID 23231891) has the molecular formula C39H34N2O5 and a molecular weight of 610.71 g/mol. Its IUPAC name is (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid
PubChem CID23231891
Molecular FormulaC39H34N2O5
Molecular Weight610.71 g/mol
Exact Mass610.25
IUPAC Name(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid
SMILESO=C(C[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H34N2O5/c42-36(41-39(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30)24-27(37(43)44)25-40-38(45)46-26-35-33-22-12-10-20-31(33)32-21-11-13-23-34(32)35/h1-23,27,35H,24-26H2,(H,40,45)(H,41,42)(H,43,44)/t27-/m1/s1
InChIKeyCPTNRURTIVKSRK-HHHXNRCGSA-N
XLogP6.72
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid
CID 176519040
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
CID 3536635
(2S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-hydroxypropanoic acid
CID 118704938
9H-fluoren-9-ylmethyl N-[(2S)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 53230057
9H-fluoren-9-ylmethoxycarbonyl (2S)-2-amino-4-oxo-4-(tritylamino)butanoate
CID 22873843
methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate
CID 101255450
trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate
CID 175747669
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
CID 15138257
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid
CID 163335637
6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid
CID 101393129
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid
CID 146381788
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]hex-5-enoic acid
CID 178201093

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid?
The IUPAC name of (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid (CID 23231891) is (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid.
What is the SMILES notation for (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid?
The canonical SMILES for (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid is O=C(C[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid?
The InChIKey is CPTNRURTIVKSRK-HHHXNRCGSA-N. The full InChI is InChI=1S/C39H34N2O5/c42-36(41-39(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30)24-27(37(43)44)25-40-38(45)46-26-35-33-22-12-10-20-31(33)32-21-11-13-23-34(32)35/h1-23,27,35H,24-26H2,(H,40,45)(H,41,42)(H,43,44)/t27-/m1/s1.
What are the key properties of (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid?
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid has a molecular weight of 610.71 g/mol, XLogP of 6.72, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid is sourced from PubChem (CID 23231891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).