(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid

C22H23NO6S2 — CID 45139867

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid
SMILESCOC(=O)SSC(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H23NO6S2/c1-22(2,31-30-21(27)28-3)18(19(24)25)23-20(26)29-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17-18H,12H2,1-3H3,(H,23,26)(H,24,25)/t18-/m1/s1
InChIKeyQSHQJLIBXCSLBB-GOSISDBHSA-N
MW461.56 g/mol
LogP4.90
Rot. Bonds7

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid (PubChem CID 45139867) has the molecular formula C22H23NO6S2 and a molecular weight of 461.56 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid
PubChem CID45139867
Molecular FormulaC22H23NO6S2
Molecular Weight461.56 g/mol
Exact Mass461.10
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid
SMILESCOC(=O)SSC(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H23NO6S2/c1-22(2,31-30-21(27)28-3)18(19(24)25)23-20(26)29-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17-18H,12H2,1-3H3,(H,23,26)(H,24,25)/t18-/m1/s1
InChIKeyQSHQJLIBXCSLBB-GOSISDBHSA-N
XLogP4.90
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-enoic acid
CID 168783081
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid
CID 168783157
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid
CID 168783064
[2-[(S)-carboxy-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-[(trimethylazaniumyl)methyl]butyl]-trimethylazanium
CID 168783016
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid
CID 15736060
(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-4-ynoic acid
CID 168782983
(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhex-5-ynoic acid
CID 168783007
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylhept-5-ynoic acid
CID 168782962
(2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid
CID 15045087
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid
CID 123134018
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid (CID 45139867) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid is COC(=O)SSC(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid?
The InChIKey is QSHQJLIBXCSLBB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23NO6S2/c1-22(2,31-30-21(27)28-3)18(19(24)25)23-20(26)29-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17-18H,12H2,1-3H3,(H,23,26)(H,24,25)/t18-/m1/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxycarbonyldisulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 45139867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).