disodium;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfonatosulfanylpropanoate

C18H15NNa2O7S2 — CID 91825812

IUPACdisodium;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfonatosulfanylpropanoate
SMILESO=C(N[C@@H](CSS(=O)(=O)[O-])C(=O)[O-])OCC1c2ccccc2-c2ccccc21.[Na+].[Na+]
InChIInChI=1S/C18H17NO7S2.2Na/c20-17(21)16(10-27-28(23,24)25)19-18(22)26-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;;/h1-8,15-16H,9-10H2,(H,19,22)(H,20,21)(H,23,24,25);;/q;2*+1/p-2/t16-;;/m0../s1
InChIKeyBIPPKCSTYKCFHX-SQKCAUCHSA-L
MW467.43 g/mol
LogP-5.16
Rot. Bonds7

About disodium;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfonatosulfanylpropanoate

disodium;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfonatosulfanylpropanoate (PubChem CID 91825812) has the molecular formula C18H15NNa2O7S2 and a molecular weight of 467.43 g/mol. Its IUPAC name is disodium;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfonatosulfanylpropanoate.

Molecular Properties

Compound Namedisodium;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfonatosulfanylpropanoate
PubChem CID91825812
Molecular FormulaC18H15NNa2O7S2
Molecular Weight467.43 g/mol
Exact Mass467.01
IUPAC Namedisodium;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfonatosulfanylpropanoate
SMILESO=C(N[C@@H](CSS(=O)(=O)[O-])C(=O)[O-])OCC1c2ccccc2-c2ccccc21.[Na+].[Na+]
InChIInChI=1S/C18H17NO7S2.2Na/c20-17(21)16(10-27-28(23,24)25)19-18(22)26-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;;/h1-8,15-16H,9-10H2,(H,19,22)(H,20,21)(H,23,24,25);;/q;2*+1/p-2/t16-;;/m0../s1
InChIKeyBIPPKCSTYKCFHX-SQKCAUCHSA-L
XLogP-5.16
TPSA135.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 5-5.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 6921835
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpent-4-enoate
CID 7019924
sodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate
CID 91884902
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate
CID 7017917
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
(2S)-3-(3,4-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7020436
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7010380
(2R)-3-(2-cyanophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7130592
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid
CID 121480433
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid
CID 121480446
sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate
CID 138114573

Frequently Asked Questions

What is the IUPAC name of disodium;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfonatosulfanylpropanoate?
The IUPAC name of disodium;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfonatosulfanylpropanoate (CID 91825812) is disodium;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfonatosulfanylpropanoate.
What is the SMILES notation for disodium;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfonatosulfanylpropanoate?
The canonical SMILES for disodium;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfonatosulfanylpropanoate is O=C(N[C@@H](CSS(=O)(=O)[O-])C(=O)[O-])OCC1c2ccccc2-c2ccccc21.[Na+].[Na+].
What is the InChIKey of disodium;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfonatosulfanylpropanoate?
The InChIKey is BIPPKCSTYKCFHX-SQKCAUCHSA-L. The full InChI is InChI=1S/C18H17NO7S2.2Na/c20-17(21)16(10-27-28(23,24)25)19-18(22)26-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;;/h1-8,15-16H,9-10H2,(H,19,22)(H,20,21)(H,23,24,25);;/q;2*+1/p-2/t16-;;/m0../s1.
What are the key properties of disodium;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfonatosulfanylpropanoate?
disodium;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfonatosulfanylpropanoate has a molecular weight of 467.43 g/mol, XLogP of -5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfonatosulfanylpropanoate is sourced from PubChem (CID 91825812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).