2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid

C22H24INO4 — CID 19604102

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
SMILESO=C(NC(CCCCCI)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H24INO4/c23-13-7-1-2-12-20(21(25)26)24-22(27)28-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19-20H,1-2,7,12-14H2,(H,24,27)(H,25,26)
InChIKeyDWLBAGFQVCCRKI-UHFFFAOYSA-N
MW493.34 g/mol
LogP4.97
Rot. Bonds9

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid (PubChem CID 19604102) has the molecular formula C22H24INO4 and a molecular weight of 493.34 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
PubChem CID19604102
Molecular FormulaC22H24INO4
Molecular Weight493.34 g/mol
Exact Mass493.08
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
SMILESO=C(NC(CCCCCI)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H24INO4/c23-13-7-1-2-12-20(21(25)26)24-22(27)28-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19-20H,1-2,7,12-14H2,(H,24,27)(H,25,26)
InChIKeyDWLBAGFQVCCRKI-UHFFFAOYSA-N
XLogP4.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.34
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid
CID 25146167
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride
CID 122173776

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid (CID 19604102) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid is O=C(NC(CCCCCI)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid?
The InChIKey is DWLBAGFQVCCRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24INO4/c23-13-7-1-2-12-20(21(25)26)24-22(27)28-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19-20H,1-2,7,12-14H2,(H,24,27)(H,25,26).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid has a molecular weight of 493.34 g/mol, XLogP of 4.97, 9 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)-7-iodoheptanoic acid is sourced from PubChem (CID 19604102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).