9-(acetyloxymethyl)-7-(2-tert-butylsulfanylpentanoylamino)-9H-fluorene-2-sulfonic acid

C25H31NO6S2 — CID 91318073

IUPAC9-(acetyloxymethyl)-7-(2-tert-butylsulfanylpentanoylamino)-9H-fluorene-2-sulfonic acid
SMILESCCCC(SC(C)(C)C)C(=O)Nc1ccc2c(c1)C(COC(C)=O)c1cc(S(=O)(=O)O)ccc1-2
InChIInChI=1S/C25H31NO6S2/c1-6-7-23(33-25(3,4)5)24(28)26-16-8-10-18-19-11-9-17(34(29,30)31)13-21(19)22(20(18)12-16)14-32-15(2)27/h8-13,22-23H,6-7,14H2,1-5H3,(H,26,28)(H,29,30,31)
InChIKeyXVZZEKKFOGRPCT-UHFFFAOYSA-N
MW505.66 g/mol
LogP5.25
Rot. Bonds8

About 9-(acetyloxymethyl)-7-(2-tert-butylsulfanylpentanoylamino)-9H-fluorene-2-sulfonic acid

9-(acetyloxymethyl)-7-(2-tert-butylsulfanylpentanoylamino)-9H-fluorene-2-sulfonic acid (PubChem CID 91318073) has the molecular formula C25H31NO6S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is 9-(acetyloxymethyl)-7-(2-tert-butylsulfanylpentanoylamino)-9H-fluorene-2-sulfonic acid.

Molecular Properties

Compound Name9-(acetyloxymethyl)-7-(2-tert-butylsulfanylpentanoylamino)-9H-fluorene-2-sulfonic acid
PubChem CID91318073
Molecular FormulaC25H31NO6S2
Molecular Weight505.66 g/mol
Exact Mass505.16
IUPAC Name9-(acetyloxymethyl)-7-(2-tert-butylsulfanylpentanoylamino)-9H-fluorene-2-sulfonic acid
SMILESCCCC(SC(C)(C)C)C(=O)Nc1ccc2c(c1)C(COC(C)=O)c1cc(S(=O)(=O)O)ccc1-2
InChIInChI=1S/C25H31NO6S2/c1-6-7-23(33-25(3,4)5)24(28)26-16-8-10-18-19-11-9-17(34(29,30)31)13-21(19)22(20(18)12-16)14-32-15(2)27/h8-13,22-23H,6-7,14H2,1-5H3,(H,26,28)(H,29,30,31)
InChIKeyXVZZEKKFOGRPCT-UHFFFAOYSA-N
XLogP5.25
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid
CID 58372655
(2S,3S)-2-[(2,7-disulfo-9H-fluoren-9-yl)methoxycarbonylamino]-3-methylpentanoic acid
CID 172994769
(2R)-2-amino-N-(4-sulfamoylphenyl)pentanamide
CID 107568013
9-(formyloxymethyl)-9H-fluorene-2-sulfonic acid
CID 18680044
2-amino-N-(4-tert-butylsulfanylphenyl)pentanamide;hydrochloride
CID 119315516
16-[1-[3-[[9-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]-7-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanylhexadecanoic acid
CID 90967624
2-amino-N-(3-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)pentanamide;hydrochloride
CID 119327459
(2S)-2-amino-N-[4-(methylsulfamoyl)phenyl]pentanamide
CID 107568654
N-(3-chloro-4-sulfamoylphenyl)-2-methylpentanamide
CID 43246501
[2,7-bis[(2-propoxyacetyl)amino]-9H-fluoren-9-yl]methyl propanoate;deuterioiminophosphane
CID 158486912
2-amino-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]pentanamide;hydrochloride
CID 119273235
(2R)-2-methyl-N-(4-sulfamoylphenyl)pentanamide
CID 670213

Frequently Asked Questions

What is the IUPAC name of 9-(acetyloxymethyl)-7-(2-tert-butylsulfanylpentanoylamino)-9H-fluorene-2-sulfonic acid?
The IUPAC name of 9-(acetyloxymethyl)-7-(2-tert-butylsulfanylpentanoylamino)-9H-fluorene-2-sulfonic acid (CID 91318073) is 9-(acetyloxymethyl)-7-(2-tert-butylsulfanylpentanoylamino)-9H-fluorene-2-sulfonic acid.
What is the SMILES notation for 9-(acetyloxymethyl)-7-(2-tert-butylsulfanylpentanoylamino)-9H-fluorene-2-sulfonic acid?
The canonical SMILES for 9-(acetyloxymethyl)-7-(2-tert-butylsulfanylpentanoylamino)-9H-fluorene-2-sulfonic acid is CCCC(SC(C)(C)C)C(=O)Nc1ccc2c(c1)C(COC(C)=O)c1cc(S(=O)(=O)O)ccc1-2.
What is the InChIKey of 9-(acetyloxymethyl)-7-(2-tert-butylsulfanylpentanoylamino)-9H-fluorene-2-sulfonic acid?
The InChIKey is XVZZEKKFOGRPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6S2/c1-6-7-23(33-25(3,4)5)24(28)26-16-8-10-18-19-11-9-17(34(29,30)31)13-21(19)22(20(18)12-16)14-32-15(2)27/h8-13,22-23H,6-7,14H2,1-5H3,(H,26,28)(H,29,30,31).
What are the key properties of 9-(acetyloxymethyl)-7-(2-tert-butylsulfanylpentanoylamino)-9H-fluorene-2-sulfonic acid?
9-(acetyloxymethyl)-7-(2-tert-butylsulfanylpentanoylamino)-9H-fluorene-2-sulfonic acid has a molecular weight of 505.66 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(acetyloxymethyl)-7-(2-tert-butylsulfanylpentanoylamino)-9H-fluorene-2-sulfonic acid is sourced from PubChem (CID 91318073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).