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

C22H27ClN2O4 — CID 175987361

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
SMILESCNCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.Cl
InChIInChI=1S/C22H26N2O4.ClH/c1-23-13-7-6-12-20(21(25)26)24-22(27)28-14-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19;/h2-5,8-11,19-20,23H,6-7,12-14H2,1H3,(H,24,27)(H,25,26);1H/t20-;/m0./s1
InChIKeyZJGIVXMGRWQMFX-BDQAORGHSA-N
MW418.92 g/mol
LogP3.79
Rot. Bonds9

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

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride (PubChem CID 175987361) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
PubChem CID175987361
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
SMILESCNCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.Cl
InChIInChI=1S/C22H26N2O4.ClH/c1-23-13-7-6-12-20(21(25)26)24-22(27)28-14-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19;/h2-5,8-11,19-20,23H,6-7,12-14H2,1H3,(H,24,27)(H,25,26);1H/t20-;/m0./s1
InChIKeyZJGIVXMGRWQMFX-BDQAORGHSA-N
XLogP3.79
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride
CID 122173776
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2S)-2-amino-5-(methylamino)pentanoic acid;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-(methylamino)pentanoic acid
CID 91147726
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
CID 19604102
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride (CID 175987361) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride is CNCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.Cl.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride?
The InChIKey is ZJGIVXMGRWQMFX-BDQAORGHSA-N. The full InChI is InChI=1S/C22H26N2O4.ClH/c1-23-13-7-6-12-20(21(25)26)24-22(27)28-14-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19;/h2-5,8-11,19-20,23H,6-7,12-14H2,1H3,(H,24,27)(H,25,26);1H/t20-;/m0./s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride has a molecular weight of 418.92 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride is sourced from PubChem (CID 175987361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).