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

C22H27ClN4O4 — CID 122173526

IUPAC(2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride
SMILESCl.NC(N)=NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H26N4O4.ClH/c23-21(24)25-12-6-5-11-19(20(27)28)26-22(29)30-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18;/h1-4,7-10,18-19H,5-6,11-13H2,(H,26,29)(H,27,28)(H4,23,24,25);1H/t19-;/m1./s1
InChIKeyCIHMGZUUYMRKGJ-FSRHSHDFSA-N
MW446.94 g/mol
LogP2.84
Rot. Bonds9

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

(2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride (PubChem CID 122173526) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is (2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride
PubChem CID122173526
Molecular FormulaC22H27ClN4O4
Molecular Weight446.94 g/mol
Exact Mass446.17
IUPAC Name(2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride
SMILESCl.NC(N)=NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H26N4O4.ClH/c23-21(24)25-12-6-5-11-19(20(27)28)26-22(29)30-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18;/h1-4,7-10,18-19H,5-6,11-13H2,(H,26,29)(H,27,28)(H4,23,24,25);1H/t19-;/m1./s1
InChIKeyCIHMGZUUYMRKGJ-FSRHSHDFSA-N
XLogP2.84
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 25146063
(2R)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 71433908
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydrazinylmethylideneamino)hexanoic acid;hydrochloride
CID 171158594
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(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)-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
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid
CID 25146167

Frequently Asked Questions

What is the IUPAC name of (2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride?
The IUPAC name of (2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride (CID 122173526) is (2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride.
What is the SMILES notation for (2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride?
The canonical SMILES for (2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride is Cl.NC(N)=NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride?
The InChIKey is CIHMGZUUYMRKGJ-FSRHSHDFSA-N. The full InChI is InChI=1S/C22H26N4O4.ClH/c23-21(24)25-12-6-5-11-19(20(27)28)26-22(29)30-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18;/h1-4,7-10,18-19H,5-6,11-13H2,(H,26,29)(H,27,28)(H4,23,24,25);1H/t19-;/m1./s1.
What are the key properties of (2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride?
(2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride has a molecular weight of 446.94 g/mol, XLogP of 2.84, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride is sourced from PubChem (CID 122173526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).