2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid

C22H21NO4 — CID 104807966

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid
SMILESCC#CCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H21NO4/c1-2-3-4-13-20(21(24)25)23-22(26)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,4,13-14H2,1H3,(H,23,26)(H,24,25)
InChIKeyKLKPNIXDXADLNA-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.78
Rot. Bonds6

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid (PubChem CID 104807966) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid
PubChem CID104807966
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid
SMILESCC#CCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H21NO4/c1-2-3-4-13-20(21(24)25)23-22(26)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,4,13-14H2,1H3,(H,23,26)(H,24,25)
InChIKeyKLKPNIXDXADLNA-UHFFFAOYSA-N
XLogP3.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2S)-5-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 171702819
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid
CID 25146167
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid
CID 168783157
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
(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
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid (CID 104807966) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid is CC#CCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid?
The InChIKey is KLKPNIXDXADLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-2-3-4-13-20(21(24)25)23-22(26)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,4,13-14H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid has a molecular weight of 363.41 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid is sourced from PubChem (CID 104807966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).