2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid

C22H25NO4S — CID 144717738

IUPAC2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid
SMILESCCCCC(C(=O)O)N(SC)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H25NO4S/c1-3-4-13-20(21(24)25)23(28-2)22(26)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,24,25)
InChIKeyRDKXMLWSMWSKJU-UHFFFAOYSA-N
MW399.51 g/mol
LogP5.16
Rot. Bonds8

About 2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid

2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid (PubChem CID 144717738) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid
PubChem CID144717738
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid
SMILESCCCCC(C(=O)O)N(SC)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H25NO4S/c1-3-4-13-20(21(24)25)23(28-2)22(26)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,24,25)
InChIKeyRDKXMLWSMWSKJU-UHFFFAOYSA-N
XLogP5.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[N-(9H-fluoren-9-ylmethoxycarbonyl)anilino]hexanoic acid
CID 175700602
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
2-(9H-fluoren-9-ylmethoxycarbonyl)heptanoic acid
CID 163288654
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl]amino]-4-methylsulfanylbutanoic acid
CID 175805996
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid
CID 104881865
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid
CID 172994734
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
3-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155894800
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid?
The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid (CID 144717738) is 2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid.
What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid?
The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid is CCCCC(C(=O)O)N(SC)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid?
The InChIKey is RDKXMLWSMWSKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-3-4-13-20(21(24)25)23(28-2)22(26)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,24,25).
What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid?
2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid has a molecular weight of 399.51 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid is sourced from PubChem (CID 144717738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).