2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid

C25H24N2O5S — CID 103878789

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid
SMILESO=C(NC(CSCCn1ccccc1=O)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H24N2O5S/c28-23-11-5-6-12-27(23)13-14-33-16-22(24(29)30)26-25(31)32-15-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-12,21-22H,13-16H2,(H,26,31)(H,29,30)
InChIKeyWKMTUBFMALAYGW-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.57
Rot. Bonds9

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid (PubChem CID 103878789) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid
PubChem CID103878789
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid
SMILESO=C(NC(CSCCn1ccccc1=O)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H24N2O5S/c28-23-11-5-6-12-27(23)13-14-33-16-22(24(29)30)26-25(31)32-15-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-12,21-22H,13-16H2,(H,26,31)(H,29,30)
InChIKeyWKMTUBFMALAYGW-UHFFFAOYSA-N
XLogP3.57
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 98006677
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid
CID 118145911
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
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid
CID 103666746
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
CID 155270887
4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 103775182
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid
CID 56845307
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid (CID 103878789) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid is O=C(NC(CSCCn1ccccc1=O)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid?
The InChIKey is WKMTUBFMALAYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c28-23-11-5-6-12-27(23)13-14-33-16-22(24(29)30)26-25(31)32-15-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-12,21-22H,13-16H2,(H,26,31)(H,29,30).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid has a molecular weight of 464.54 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 103878789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).