4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

C25H31NO6S — CID 103775182

IUPAC4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESCCOC(CSCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCC
InChIInChI=1S/C25H31NO6S/c1-3-30-23(31-4-2)16-33-14-13-22(24(27)28)26-25(29)32-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,21-23H,3-4,13-16H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyDGEWEKWRZLDNHZ-UHFFFAOYSA-N
MW473.59 g/mol
LogP4.50
Rot. Bonds13

About 4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (PubChem CID 103775182) has the molecular formula C25H31NO6S and a molecular weight of 473.59 g/mol. Its IUPAC name is 4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
PubChem CID103775182
Molecular FormulaC25H31NO6S
Molecular Weight473.59 g/mol
Exact Mass473.19
IUPAC Name4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESCCOC(CSCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCC
InChIInChI=1S/C25H31NO6S/c1-3-30-23(31-4-2)16-33-14-13-22(24(27)28)26-25(29)32-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,21-23H,3-4,13-16H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyDGEWEKWRZLDNHZ-UHFFFAOYSA-N
XLogP4.50
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylsulfanylbutanoic acid
CID 103667494
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-5-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 171702819
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(S)-methylsulfinyl]butanoic acid
CID 11902909
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfinylbutanoic acid
CID 7408215
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 98006677
(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-(2-methylbutan-2-ylsulfanyl)propanoic acid
CID 123134018
4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 122240312
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 154728911

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (CID 103775182) is 4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is CCOC(CSCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCC.
What is the InChIKey of 4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The InChIKey is DGEWEKWRZLDNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6S/c1-3-30-23(31-4-2)16-33-14-13-22(24(27)28)26-25(29)32-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,21-23H,3-4,13-16H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid has a molecular weight of 473.59 g/mol, XLogP of 4.50, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 103775182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).