(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid

C20H21NO7S — CID 129219801

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid
SMILESCOC(=O)C[C@H](CS(=O)(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H21NO7S/c1-27-19(22)10-13(12-29(24,25)26)21-20(23)28-11-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18H,10-12H2,1H3,(H,21,23)(H,24,25,26)/t13-/m1/s1
InChIKeyHLQSOUGIMYWKOZ-CYBMUJFWSA-N
MW419.46 g/mol
LogP2.34
Rot. Bonds7

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid (PubChem CID 129219801) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid
PubChem CID129219801
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid
SMILESCOC(=O)C[C@H](CS(=O)(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H21NO7S/c1-27-19(22)10-13(12-29(24,25)26)21-20(23)28-11-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18H,10-12H2,1H3,(H,21,23)(H,24,25,26)/t13-/m1/s1
InChIKeyHLQSOUGIMYWKOZ-CYBMUJFWSA-N
XLogP2.34
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid
CID 129204697
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid
CID 121480433
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid
CID 121480446
(3S)-4-(cyclobutylsulfamoyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 129204756
methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 11784622
9H-fluoren-9-ylmethyl N-(1-hydroxy-3-methoxypropan-2-yl)carbamate
CID 106182465
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methoxy-4,6-dioxohexanoic acid
CID 143400713
9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-hydroxy-4-oxobutan-2-yl]carbamate
CID 51340618
9H-fluoren-9-ylmethyl N-hexan-3-ylcarbamate
CID 118461263
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid
CID 122581392
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethylhexanoic acid
CID 163358524
CID 101120722
CID 101120722

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid (CID 129219801) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid is COC(=O)C[C@H](CS(=O)(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid?
The InChIKey is HLQSOUGIMYWKOZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-27-19(22)10-13(12-29(24,25)26)21-20(23)28-11-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18H,10-12H2,1H3,(H,21,23)(H,24,25,26)/t13-/m1/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid has a molecular weight of 419.46 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 129219801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).