2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid

C23H27NO4S — CID 104881865

IUPAC2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(C(=O)O)N(CC)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H27NO4S/c1-3-24(21(22(25)26)13-14-29-4-2)23(27)28-15-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21H,3-4,13-15H2,1-2H3,(H,25,26)
InChIKeyYJGQSVVRCSXUQJ-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.85
Rot. Bonds9

About 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid

2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid (PubChem CID 104881865) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid
PubChem CID104881865
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(C(=O)O)N(CC)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H27NO4S/c1-3-24(21(22(25)26)13-14-29-4-2)23(27)28-15-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21H,3-4,13-15H2,1-2H3,(H,25,26)
InChIKeyYJGQSVVRCSXUQJ-UHFFFAOYSA-N
XLogP4.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-methylpentanoic acid
CID 106676038
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978
methyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methylpentanoate
CID 46930137
2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid
CID 144717738
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid
CID 155906592
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
2-[9H-fluoren-9-ylmethoxycarbonyl(1-hydroxyethyl)amino]acetic acid
CID 22364292
(2S)-2-[N-(9H-fluoren-9-ylmethoxycarbonyl)anilino]hexanoic acid
CID 175700602
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[2-(2-methoxyethoxy)ethyl]amino]pentanedioic acid
CID 54036337
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid
CID 57345952
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate
CID 155135673

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid?
The IUPAC name of 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid (CID 104881865) is 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid.
What is the SMILES notation for 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid?
The canonical SMILES for 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid is CCSCCC(C(=O)O)N(CC)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid?
The InChIKey is YJGQSVVRCSXUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-3-24(21(22(25)26)13-14-29-4-2)23(27)28-15-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21H,3-4,13-15H2,1-2H3,(H,25,26).
What are the key properties of 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid?
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid has a molecular weight of 413.54 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 104881865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).