(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride

C25H35ClN2O4 — CID 131676595

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride
SMILESCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C21H23NO4.C4H12N.ClH/c1-2-3-12-19(20(23)24)22-21(25)26-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18;1-5(2,3)4;/h4-11,18-19H,2-3,12-13H2,1H3,(H,22,25)(H,23,24);1-4H3;1H/q;+1;/p-1/t19-;;/m0../s1
InChIKeyBFDVICKVSASWSX-TXEPZDRESA-M
MW463.02 g/mol
LogP1.49
Rot. Bonds7

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride (PubChem CID 131676595) has the molecular formula C25H35ClN2O4 and a molecular weight of 463.02 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride
PubChem CID131676595
Molecular FormulaC25H35ClN2O4
Molecular Weight463.02 g/mol
Exact Mass462.23
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride
SMILESCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C21H23NO4.C4H12N.ClH/c1-2-3-12-19(20(23)24)22-21(25)26-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18;1-5(2,3)4;/h4-11,18-19H,2-3,12-13H2,1H3,(H,22,25)(H,23,24);1-4H3;1H/q;+1;/p-1/t19-;;/m0../s1
InChIKeyBFDVICKVSASWSX-TXEPZDRESA-M
XLogP1.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.02
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid
CID 175837350
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 18397404
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2S)-5-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 171702819
tert-butyl N-methylcarbamate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 131676601
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid
CID 51340573

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride (CID 131676595) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride is CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.C[N+](C)(C)C.[Cl-].
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride?
The InChIKey is BFDVICKVSASWSX-TXEPZDRESA-M. The full InChI is InChI=1S/C21H23NO4.C4H12N.ClH/c1-2-3-12-19(20(23)24)22-21(25)26-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18;1-5(2,3)4;/h4-11,18-19H,2-3,12-13H2,1H3,(H,22,25)(H,23,24);1-4H3;1H/q;+1;/p-1/t19-;;/m0../s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride has a molecular weight of 463.02 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride is sourced from PubChem (CID 131676595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).