2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydrazinylmethylideneamino)hexanoic acid;hydrochloride

C22H27ClN4O4 — CID 171158594

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydrazinylmethylideneamino)hexanoic acid;hydrochloride
SMILESCl.NN/C=N/CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H26N4O4.ClH/c23-25-14-24-12-6-5-11-20(21(27)28)26-22(29)30-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19;/h1-4,7-10,14,19-20H,5-6,11-13,23H2,(H,24,25)(H,26,29)(H,27,28);1H
InChIKeyOTPJHOBIBUMKRC-UHFFFAOYSA-N
MW446.94 g/mol
LogP3.06
Rot. Bonds10

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydrazinylmethylideneamino)hexanoic acid;hydrochloride

2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydrazinylmethylideneamino)hexanoic acid;hydrochloride (PubChem CID 171158594) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydrazinylmethylideneamino)hexanoic acid;hydrochloride.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydrazinylmethylideneamino)hexanoic acid;hydrochloride
PubChem CID171158594
Molecular FormulaC22H27ClN4O4
Molecular Weight446.94 g/mol
Exact Mass446.17
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydrazinylmethylideneamino)hexanoic acid;hydrochloride
SMILESCl.NN/C=N/CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H26N4O4.ClH/c23-25-14-24-12-6-5-11-20(21(27)28)26-22(29)30-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19;/h1-4,7-10,14,19-20H,5-6,11-13,23H2,(H,24,25)(H,26,29)(H,27,28);1H
InChIKeyOTPJHOBIBUMKRC-UHFFFAOYSA-N
XLogP3.06
TPSA126.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride
CID 122173526
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2S)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 25146063
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
CID 19604102
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586
2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methylnon-7-enoic acid
CID 171060637
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride
CID 122173776
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid
CID 25146167

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydrazinylmethylideneamino)hexanoic acid;hydrochloride?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydrazinylmethylideneamino)hexanoic acid;hydrochloride (CID 171158594) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydrazinylmethylideneamino)hexanoic acid;hydrochloride.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydrazinylmethylideneamino)hexanoic acid;hydrochloride?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydrazinylmethylideneamino)hexanoic acid;hydrochloride is Cl.NN/C=N/CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydrazinylmethylideneamino)hexanoic acid;hydrochloride?
The InChIKey is OTPJHOBIBUMKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4.ClH/c23-25-14-24-12-6-5-11-20(21(27)28)26-22(29)30-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19;/h1-4,7-10,14,19-20H,5-6,11-13,23H2,(H,24,25)(H,26,29)(H,27,28);1H.
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydrazinylmethylideneamino)hexanoic acid;hydrochloride?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydrazinylmethylideneamino)hexanoic acid;hydrochloride has a molecular weight of 446.94 g/mol, XLogP of 3.06, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydrazinylmethylideneamino)hexanoic acid;hydrochloride is sourced from PubChem (CID 171158594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).