2-[decylsulfonyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid

C29H40N2O6S — CID 90013424

IUPAC2-[decylsulfonyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
SMILESCCCCCCCCCCS(=O)(=O)N(CCNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)O
InChIInChI=1S/C29H40N2O6S/c1-2-3-4-5-6-7-8-13-20-38(35,36)31(21-28(32)33)19-18-30-29(34)37-22-27-25-16-11-9-14-23(25)24-15-10-12-17-26(24)27/h9-12,14-17,27H,2-8,13,18-22H2,1H3,(H,30,34)(H,32,33)
InChIKeyUETSMAHNLDMOBW-UHFFFAOYSA-N
MW544.71 g/mol
LogP5.38
Rot. Bonds17

About 2-[decylsulfonyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid

2-[decylsulfonyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid (PubChem CID 90013424) has the molecular formula C29H40N2O6S and a molecular weight of 544.71 g/mol. Its IUPAC name is 2-[decylsulfonyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[decylsulfonyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
PubChem CID90013424
Molecular FormulaC29H40N2O6S
Molecular Weight544.71 g/mol
Exact Mass544.26
IUPAC Name2-[decylsulfonyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
SMILESCCCCCCCCCCS(=O)(=O)N(CCNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)O
InChIInChI=1S/C29H40N2O6S/c1-2-3-4-5-6-7-8-13-20-38(35,36)31(21-28(32)33)19-18-30-29(34)37-22-27-25-16-11-9-14-23(25)24-15-10-12-17-26(24)27/h9-12,14-17,27H,2-8,13,18-22H2,1H3,(H,30,34)(H,32,33)
InChIKeyUETSMAHNLDMOBW-UHFFFAOYSA-N
XLogP5.38
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.71
LogP ≤ 55.38
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

2-[(9H-fluoren-9-ylmethoxycarbonylamino)-pentylamino]acetic acid
CID 58152522
9H-fluoren-9-ylmethyl N-[2-(octadecylamino)-2-oxoethyl]carbamate
CID 102308355
N,N-diethylethanamine;3-(9H-fluoren-9-ylmethoxycarbonylamino)propane-1-sulfonic acid
CID 21271314
2-[9H-fluoren-9-ylmethoxycarbonyl(pentyl)amino]acetic acid
CID 125449008
(2R,3R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-methylnonanoic acid
CID 138473516
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-methylsulfonylamino]acetic acid
CID 155235730
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetic acid;propane
CID 143718788
(2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid
CID 169217785
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid
CID 118650117
2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 177475678
9H-fluoren-9-ylmethyl N-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl]carbamate
CID 158408156
9H-fluoren-9-ylmethyl N-(2-propoxyethyl)carbamate
CID 23569178

Frequently Asked Questions

What is the IUPAC name of 2-[decylsulfonyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[decylsulfonyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid (CID 90013424) is 2-[decylsulfonyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[decylsulfonyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[decylsulfonyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid is CCCCCCCCCCS(=O)(=O)N(CCNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)O.
What is the InChIKey of 2-[decylsulfonyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid?
The InChIKey is UETSMAHNLDMOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O6S/c1-2-3-4-5-6-7-8-13-20-38(35,36)31(21-28(32)33)19-18-30-29(34)37-22-27-25-16-11-9-14-23(25)24-15-10-12-17-26(24)27/h9-12,14-17,27H,2-8,13,18-22H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 2-[decylsulfonyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid?
2-[decylsulfonyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid has a molecular weight of 544.71 g/mol, XLogP of 5.38, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[decylsulfonyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 90013424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).