2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanoic acid

C23H24N4O4S — CID 103821043

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanoic acid
SMILESCn1cnnc1CSCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H24N4O4S/c1-27-14-24-26-21(27)13-32-11-10-20(22(28)29)25-23(30)31-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,14,19-20H,10-13H2,1H3,(H,25,30)(H,28,29)
InChIKeyRJNGCURBBCWPSX-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.43
Rot. Bonds9

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanoic acid (PubChem CID 103821043) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanoic acid
PubChem CID103821043
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanoic acid
SMILESCn1cnnc1CSCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H24N4O4S/c1-27-14-24-26-21(27)13-32-11-10-20(22(28)29)25-23(30)31-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,14,19-20H,10-13H2,1H3,(H,25,30)(H,28,29)
InChIKeyRJNGCURBBCWPSX-UHFFFAOYSA-N
XLogP3.43
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanoic acid with MolForge

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(1-methylindazol-3-yl)methylsulfanyl]butanoic acid
CID 113242271
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylsulfanylbutanoic acid
CID 103667494
4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 103775182
3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103821039
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(S)-methylsulfinyl]butanoic acid
CID 11902909
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfinylbutanoic acid
CID 7408215
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 113236041
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-5-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 171702819
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanoic acid (CID 103821043) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanoic acid is Cn1cnnc1CSCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanoic acid?
The InChIKey is RJNGCURBBCWPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-27-14-24-26-21(27)13-32-11-10-20(22(28)29)25-23(30)31-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,14,19-20H,10-13H2,1H3,(H,25,30)(H,28,29).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanoic acid has a molecular weight of 452.54 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 103821043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).