2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid

C40H37N3O5 — CID 58612576

IUPAC2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid
SMILESO=C(O)CN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H37N3O5/c44-37(26-42-40(29-14-4-1-5-15-29,30-16-6-2-7-17-30)31-18-8-3-9-19-31)43(27-38(45)46)25-24-41-39(47)48-28-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36/h1-23,36,42H,24-28H2,(H,41,47)(H,45,46)
InChIKeyJXKZFHRGDAYCTG-UHFFFAOYSA-N
MW639.75 g/mol
LogP6.02
Rot. Bonds13

About 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid

2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid (PubChem CID 58612576) has the molecular formula C40H37N3O5 and a molecular weight of 639.75 g/mol. Its IUPAC name is 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid
PubChem CID58612576
Molecular FormulaC40H37N3O5
Molecular Weight639.75 g/mol
Exact Mass639.27
IUPAC Name2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid
SMILESO=C(O)CN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H37N3O5/c44-37(26-42-40(29-14-4-1-5-15-29,30-16-6-2-7-17-30)31-18-8-3-9-19-31)43(27-38(45)46)25-24-41-39(47)48-28-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36/h1-23,36,42H,24-28H2,(H,41,47)(H,45,46)
InChIKeyJXKZFHRGDAYCTG-UHFFFAOYSA-N
XLogP6.02
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid
CID 118650117
2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 177475678
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)acetyl]amino]acetic acid
CID 70214545
2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
CID 71722646
tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(2-phenylacetyl)amino]acetate
CID 15450756
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-methylamino]acetic acid
CID 73291902
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetic acid;hydrochloride
CID 18356260
benzyl N-(2-aminoethyl)-N-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]carbamate
CID 170591204
2-[2-[2-[2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-[2-[2-(tritylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetic acid
CID 152751889
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]acetic acid
CID 162720748
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxycarbonylamino]ethoxy]ethoxycarbonylamino]ethoxy]ethoxycarbonylamino]ethoxy]ethoxycarbonylamino]ethoxy]ethoxycarbonylamino]ethoxy]ethoxycarbonylamino]acetic acid
CID 58108393

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid?
The IUPAC name of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid (CID 58612576) is 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid is O=C(O)CN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid?
The InChIKey is JXKZFHRGDAYCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3O5/c44-37(26-42-40(29-14-4-1-5-15-29,30-16-6-2-7-17-30)31-18-8-3-9-19-31)43(27-38(45)46)25-24-41-39(47)48-28-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36/h1-23,36,42H,24-28H2,(H,41,47)(H,45,46).
What are the key properties of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid?
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid has a molecular weight of 639.75 g/mol, XLogP of 6.02, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 58612576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).