6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid

C28H32N2O7S — CID 138114577

IUPAC6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H24N2O4.C7H8O3S/c22-12-6-5-11-19(20(24)25)23-21(26)27-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,7-10,18-19H,5-6,11-13,22H2,(H,23,26)(H,24,25);2-5H,1H3,(H,8,9,10)
InChIKeyAJQYYCSSOVJWBR-UHFFFAOYSA-N
MW540.64 g/mol
LogP4.35
Rot. Bonds9

About 6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid

6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid (PubChem CID 138114577) has the molecular formula C28H32N2O7S and a molecular weight of 540.64 g/mol. Its IUPAC name is 6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid
PubChem CID138114577
Molecular FormulaC28H32N2O7S
Molecular Weight540.64 g/mol
Exact Mass540.19
IUPAC Name6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H24N2O4.C7H8O3S/c22-12-6-5-11-19(20(24)25)23-21(26)27-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,7-10,18-19H,5-6,11-13,22H2,(H,23,26)(H,24,25);2-5H,1H3,(H,8,9,10)
InChIKeyAJQYYCSSOVJWBR-UHFFFAOYSA-N
XLogP4.35
TPSA156.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride
CID 122173776
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
CID 19604102
(2S)-6-amino-2-[deuterio(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid
CID 175950732
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid
CID 46737310

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid?
The IUPAC name of 6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid (CID 138114577) is 6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for 6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for 6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid?
The InChIKey is AJQYYCSSOVJWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4.C7H8O3S/c22-12-6-5-11-19(20(24)25)23-21(26)27-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,7-10,18-19H,5-6,11-13,22H2,(H,23,26)(H,24,25);2-5H,1H3,(H,8,9,10).
What are the key properties of 6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid?
6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid has a molecular weight of 540.64 g/mol, XLogP of 4.35, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 138114577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).