(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid

C22H23NO6S2 — CID 45139540

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid
SMILESCOC(=O)CCSSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H23NO6S2/c1-28-20(24)10-11-30-31-13-19(21(25)26)23-22(27)29-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-19H,10-13H2,1H3,(H,23,27)(H,25,26)/t19-/m0/s1
InChIKeyQKDHOOSOWYCJQG-IBGZPJMESA-N
MW461.56 g/mol
LogP3.92
Rot. Bonds10

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid (PubChem CID 45139540) 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-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid
PubChem CID45139540
Molecular FormulaC22H23NO6S2
Molecular Weight461.56 g/mol
Exact Mass461.10
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid
SMILESCOC(=O)CCSSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H23NO6S2/c1-28-20(24)10-11-30-31-13-19(21(25)26)23-22(27)29-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-19H,10-13H2,1H3,(H,23,27)(H,25,26)/t19-/m0/s1
InChIKeyQKDHOOSOWYCJQG-IBGZPJMESA-N
XLogP3.92
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 98006677
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methoxy-4,6-dioxohexanoic acid
CID 143400713
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid
CID 123134018
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylsulfanylbutanoic acid
CID 103667494
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid
CID 103666746
3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 155271432
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-octadecanoyloxyethylsulfanyl)propanoic acid
CID 155271428
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
CID 155270887
3-(cyanomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666994
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid
CID 118981726
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid (CID 45139540) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid is COC(=O)CCSSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid?
The InChIKey is QKDHOOSOWYCJQG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23NO6S2/c1-28-20(24)10-11-30-31-13-19(21(25)26)23-22(27)29-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-19H,10-13H2,1H3,(H,23,27)(H,25,26)/t19-/m0/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid has a molecular weight of 461.56 g/mol, XLogP of 3.92, 10 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-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid is sourced from PubChem (CID 45139540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).