2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]-2-methylpropanoic acid

C21H23NO4S2 — CID 138376162

IUPAC2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SSCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H23NO4S2/c1-21(2,19(23)24)28-27-12-11-22-20(25)26-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18H,11-13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeySEDQNOVKLNGTCD-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.77
Rot. Bonds8

About 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]-2-methylpropanoic acid

2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]-2-methylpropanoic acid (PubChem CID 138376162) has the molecular formula C21H23NO4S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]-2-methylpropanoic acid
PubChem CID138376162
Molecular FormulaC21H23NO4S2
Molecular Weight417.55 g/mol
Exact Mass417.11
IUPAC Name2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SSCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H23NO4S2/c1-21(2,19(23)24)28-27-12-11-22-20(25)26-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18H,11-13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeySEDQNOVKLNGTCD-UHFFFAOYSA-N
XLogP4.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate
CID 139936018
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate
CID 23597232
(2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 54566999
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid
CID 155892361
(2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11377525
9H-fluoren-9-ylmethyl N-[5-[(2-methylpropan-2-yl)oxy]pentyl]carbamate
CID 176788717
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
9H-fluoren-9-ylmethyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate
CID 102476302
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 97047006
(2S)-2-amino-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 7019764

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]-2-methylpropanoic acid (CID 138376162) is 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]-2-methylpropanoic acid is CC(C)(SSCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]-2-methylpropanoic acid?
The InChIKey is SEDQNOVKLNGTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S2/c1-21(2,19(23)24)28-27-12-11-22-20(25)26-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18H,11-13H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]-2-methylpropanoic acid?
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]-2-methylpropanoic acid has a molecular weight of 417.55 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 138376162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).