4-methylbenzenesulfonic acid;2,2,2-tribromoethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]acetate

C29H31Br3N2O7S — CID 175867245

IUPAC4-methylbenzenesulfonic acid;2,2,2-tribromoethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]acetate
SMILESC[C@@H](CNCC(=O)OCC(Br)(Br)Br)NC(=O)OCC1c2ccccc2-c2ccccc21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C22H23Br3N2O4.C7H8O3S/c1-14(10-26-11-20(28)31-13-22(23,24)25)27-21(29)30-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19;1-6-2-4-7(5-3-6)11(8,9)10/h2-9,14,19,26H,10-13H2,1H3,(H,27,29);2-5H,1H3,(H,8,9,10)/t14-;/m0./s1
InChIKeyBAKPEYCAJVVJOT-UQKRIMTDSA-N
MW791.35 g/mol
LogP6.13
Rot. Bonds9

About 4-methylbenzenesulfonic acid;2,2,2-tribromoethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]acetate

4-methylbenzenesulfonic acid;2,2,2-tribromoethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]acetate (PubChem CID 175867245) has the molecular formula C29H31Br3N2O7S and a molecular weight of 791.35 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2,2,2-tribromoethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]acetate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2,2,2-tribromoethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]acetate
PubChem CID175867245
Molecular FormulaC29H31Br3N2O7S
Molecular Weight791.35 g/mol
Exact Mass787.94
IUPAC Name4-methylbenzenesulfonic acid;2,2,2-tribromoethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]acetate
SMILESC[C@@H](CNCC(=O)OCC(Br)(Br)Br)NC(=O)OCC1c2ccccc2-c2ccccc21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C22H23Br3N2O4.C7H8O3S/c1-14(10-26-11-20(28)31-13-22(23,24)25)27-21(29)30-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19;1-6-2-4-7(5-3-6)11(8,9)10/h2-9,14,19,26H,10-13H2,1H3,(H,27,29);2-5H,1H3,(H,8,9,10)/t14-;/m0./s1
InChIKeyBAKPEYCAJVVJOT-UQKRIMTDSA-N
XLogP6.13
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.35
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-methylbenzenesulfonic acid;2,2,2-tribromoethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid
CID 138114577
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 6924106
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
9H-fluoren-9-ylmethyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 101460179
9H-fluoren-9-ylmethyl N-(1-sulfanylpropan-2-yl)carbamate
CID 20732098
[1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate
CID 45146846
benzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate
CID 118409408
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
bis(4-methylphenyl)methanol;9H-fluoren-9-ylmethyl N-[bis(4-methylphenyl)methyl]carbamate
CID 158360660
9H-fluoren-9-ylmethyl N-heptan-2-ylcarbamate
CID 118461270

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2,2,2-tribromoethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]acetate?
The IUPAC name of 4-methylbenzenesulfonic acid;2,2,2-tribromoethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]acetate (CID 175867245) is 4-methylbenzenesulfonic acid;2,2,2-tribromoethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]acetate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2,2,2-tribromoethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]acetate?
The canonical SMILES for 4-methylbenzenesulfonic acid;2,2,2-tribromoethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]acetate is C[C@@H](CNCC(=O)OCC(Br)(Br)Br)NC(=O)OCC1c2ccccc2-c2ccccc21.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;2,2,2-tribromoethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]acetate?
The InChIKey is BAKPEYCAJVVJOT-UQKRIMTDSA-N. The full InChI is InChI=1S/C22H23Br3N2O4.C7H8O3S/c1-14(10-26-11-20(28)31-13-22(23,24)25)27-21(29)30-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19;1-6-2-4-7(5-3-6)11(8,9)10/h2-9,14,19,26H,10-13H2,1H3,(H,27,29);2-5H,1H3,(H,8,9,10)/t14-;/m0./s1.
What are the key properties of 4-methylbenzenesulfonic acid;2,2,2-tribromoethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]acetate?
4-methylbenzenesulfonic acid;2,2,2-tribromoethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]acetate has a molecular weight of 791.35 g/mol, XLogP of 6.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2,2,2-tribromoethyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]acetate is sourced from PubChem (CID 175867245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).