2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid

C19H19NO6S — CID 121480433

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid
SMILESCC(=O)C(CS(=O)(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C19H19NO6S/c1-12(21)18(11-27(23,24)25)20-19(22)26-10-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-11H2,1H3,(H,20,22)(H,23,24,25)
InChIKeyNQMCUMUXLCSWJP-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.37
Rot. Bonds6

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid (PubChem CID 121480433) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid
PubChem CID121480433
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid
SMILESCC(=O)C(CS(=O)(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C19H19NO6S/c1-12(21)18(11-27(23,24)25)20-19(22)26-10-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-11H2,1H3,(H,20,22)(H,23,24,25)
InChIKeyNQMCUMUXLCSWJP-UHFFFAOYSA-N
XLogP2.37
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid
CID 121480446
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid
CID 122581392
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid
CID 129219801
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid
CID 129204697
3-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoyl]amino]-3-oxopropane-1-sulfonic acid
CID 88564207
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
CID 118944728
9H-fluoren-9-ylmethyl N-[6-(2,6-dioxoheptan-3-ylamino)-2,6-dioxohexan-3-yl]carbamate
CID 165091322
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpent-4-enoate
CID 7019924
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid (CID 121480433) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid is CC(=O)C(CS(=O)(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid?
The InChIKey is NQMCUMUXLCSWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-12(21)18(11-27(23,24)25)20-19(22)26-10-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-11H2,1H3,(H,20,22)(H,23,24,25).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid has a molecular weight of 389.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid is sourced from PubChem (CID 121480433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).