methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride

C22H27ClN2O4 — CID 74765035

IUPACmethyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride
SMILESCOC(=O)C(N)CCCCNC(=O)OCC1c2ccccc2-c2ccccc21.Cl
InChIInChI=1S/C22H26N2O4.ClH/c1-27-21(25)20(23)12-6-7-13-24-22(26)28-14-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19;/h2-5,8-11,19-20H,6-7,12-14,23H2,1H3,(H,24,26);1H
InChIKeyKKSJCURWQOUTKB-UHFFFAOYSA-N
MW418.92 g/mol
LogP3.62
Rot. Bonds8

About methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride

methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride (PubChem CID 74765035) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride
PubChem CID74765035
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Namemethyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride
SMILESCOC(=O)C(N)CCCCNC(=O)OCC1c2ccccc2-c2ccccc21.Cl
InChIInChI=1S/C22H26N2O4.ClH/c1-27-21(25)20(23)12-6-7-13-24-22(26)28-14-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19;/h2-5,8-11,19-20H,6-7,12-14,23H2,1H3,(H,24,26);1H
InChIKeyKKSJCURWQOUTKB-UHFFFAOYSA-N
XLogP3.62
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 71250242
prop-2-enyl (2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 25034093
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
(2S)-2-amino-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 7019764
cyclohexyl (2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 151918287
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
(2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2,4-diaminobutanoic acid;methyl (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 157351226
9H-fluoren-9-ylmethyl N-(5,6-dihydroxyhexyl)carbamate
CID 22492775
9H-fluoren-9-ylmethyl N-[4-amino-5-(diethylamino)-5-oxopentyl]carbamate
CID 155761964
9H-fluoren-9-ylmethyl N-(9-aminononyl)carbamate;hydrochloride
CID 139208949
3-[2-[2-[[2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid
CID 170354249
3-[2-[2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]ethoxy]ethoxy]propanoic acid
CID 170354243

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride?
The IUPAC name of methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride (CID 74765035) is methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride is COC(=O)C(N)CCCCNC(=O)OCC1c2ccccc2-c2ccccc21.Cl.
What is the InChIKey of methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride?
The InChIKey is KKSJCURWQOUTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4.ClH/c1-27-21(25)20(23)12-6-7-13-24-22(26)28-14-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19;/h2-5,8-11,19-20H,6-7,12-14,23H2,1H3,(H,24,26);1H.
What are the key properties of methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride?
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride has a molecular weight of 418.92 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride is sourced from PubChem (CID 74765035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).