2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid

C23H25NO4S — CID 103666746

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid
SMILESCC(C)=CCSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H25NO4S/c1-15(2)11-12-29-14-21(22(25)26)24-23(27)28-13-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-11,20-21H,12-14H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyMHFPQXWPHYPMPX-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.68
Rot. Bonds8

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid (PubChem CID 103666746) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid
PubChem CID103666746
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid
SMILESCC(C)=CCSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H25NO4S/c1-15(2)11-12-29-14-21(22(25)26)24-23(27)28-13-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-11,20-21H,12-14H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyMHFPQXWPHYPMPX-UHFFFAOYSA-N
XLogP4.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methylnon-7-enoic acid
CID 171060637
(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 98006677
3-(cyanomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666994
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131675536
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
CID 155270887
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid
CID 118145911
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid
CID 123134018
(2R)-3-(diethoxyphosphorylmethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 59776551
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid (CID 103666746) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid is CC(C)=CCSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid?
The InChIKey is MHFPQXWPHYPMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-15(2)11-12-29-14-21(22(25)26)24-23(27)28-13-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-11,20-21H,12-14H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid has a molecular weight of 411.52 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid is sourced from PubChem (CID 103666746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).