(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid

C40H35N3O6 — CID 176519040

IUPAC(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid
SMILESO=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C40H35N3O6/c44-36(43-40(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29)24-35(38(46)47)42-37(45)25-41-39(48)49-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34/h1-23,34-35H,24-26H2,(H,41,48)(H,42,45)(H,43,44)(H,46,47)/t35-/m0/s1
InChIKeyXQYSUSYGCXOJRH-DHUJRADRSA-N
MW653.74 g/mol
LogP5.59
Rot. Bonds12

About (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid

(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid (PubChem CID 176519040) has the molecular formula C40H35N3O6 and a molecular weight of 653.74 g/mol. Its IUPAC name is (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid
PubChem CID176519040
Molecular FormulaC40H35N3O6
Molecular Weight653.74 g/mol
Exact Mass653.25
IUPAC Name(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid
SMILESO=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C40H35N3O6/c44-36(43-40(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29)24-35(38(46)47)42-37(45)25-41-39(48)49-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34/h1-23,34-35H,24-26H2,(H,41,48)(H,42,45)(H,43,44)(H,46,47)/t35-/m0/s1
InChIKeyXQYSUSYGCXOJRH-DHUJRADRSA-N
XLogP5.59
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.74
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
CID 3536635
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid
CID 23231891
trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate
CID 175747669
methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate
CID 101255450
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
CID 15138257
9H-fluoren-9-ylmethyl N-[(2S)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 53230057
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 162640819
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid
CID 163335637
(2S)-6-amino-2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid
CID 171853524
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid?
The IUPAC name of (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid (CID 176519040) is (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid.
What is the SMILES notation for (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid?
The canonical SMILES for (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid is O=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid?
The InChIKey is XQYSUSYGCXOJRH-DHUJRADRSA-N. The full InChI is InChI=1S/C40H35N3O6/c44-36(43-40(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29)24-35(38(46)47)42-37(45)25-41-39(48)49-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34/h1-23,34-35H,24-26H2,(H,41,48)(H,42,45)(H,43,44)(H,46,47)/t35-/m0/s1.
What are the key properties of (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid?
(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid has a molecular weight of 653.74 g/mol, XLogP of 5.59, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid is sourced from PubChem (CID 176519040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).