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

C28H27N3O4S — CID 113242271

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(1-methylindazol-3-yl)methylsulfanyl]butanoic acid
SMILESCn1nc(CSCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21
InChIInChI=1S/C28H27N3O4S/c1-31-26-13-7-6-12-22(26)25(30-31)17-36-15-14-24(27(32)33)29-28(34)35-16-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23/h2-13,23-24H,14-17H2,1H3,(H,29,34)(H,32,33)
InChIKeyPQMTUANAVWDAEE-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.19
Rot. Bonds9

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

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(1-methylindazol-3-yl)methylsulfanyl]butanoic acid (PubChem CID 113242271) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(1-methylindazol-3-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(1-methylindazol-3-yl)methylsulfanyl]butanoic acid
PubChem CID113242271
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(1-methylindazol-3-yl)methylsulfanyl]butanoic acid
SMILESCn1nc(CSCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21
InChIInChI=1S/C28H27N3O4S/c1-31-26-13-7-6-12-22(26)25(30-31)17-36-15-14-24(27(32)33)29-28(34)35-16-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23/h2-13,23-24H,14-17H2,1H3,(H,29,34)(H,32,33)
InChIKeyPQMTUANAVWDAEE-UHFFFAOYSA-N
XLogP5.19
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanoic acid
CID 103821043
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
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]propanoic acid
CID 134209900
(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
3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882411
(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
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydrazinylpropanoic acid
CID 175987234

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(1-methylindazol-3-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(1-methylindazol-3-yl)methylsulfanyl]butanoic acid (CID 113242271) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(1-methylindazol-3-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(1-methylindazol-3-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(1-methylindazol-3-yl)methylsulfanyl]butanoic acid is Cn1nc(CSCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(1-methylindazol-3-yl)methylsulfanyl]butanoic acid?
The InChIKey is PQMTUANAVWDAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-31-26-13-7-6-12-22(26)25(30-31)17-36-15-14-24(27(32)33)29-28(34)35-16-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23/h2-13,23-24H,14-17H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(1-methylindazol-3-yl)methylsulfanyl]butanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(1-methylindazol-3-yl)methylsulfanyl]butanoic acid has a molecular weight of 501.61 g/mol, XLogP of 5.19, 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)-4-[(1-methylindazol-3-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 113242271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).