(2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid

C21H21NO4S — CID 95567242

IUPAC(2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid
SMILESN[C@]1(C(=O)O)CCS[C@H](C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C21H21NO4S/c22-21(20(24)25)9-10-27-18(11-21)19(23)26-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-18H,9-12,22H2,(H,24,25)/t18-,21+/m0/s1
InChIKeyTUELGKOCQDPGNV-GHTZIAJQSA-N
MW383.47 g/mol
LogP3.02
Rot. Bonds4

About (2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid

(2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid (PubChem CID 95567242) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is (2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid
PubChem CID95567242
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name(2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid
SMILESN[C@]1(C(=O)O)CCS[C@H](C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C21H21NO4S/c22-21(20(24)25)9-10-27-18(11-21)19(23)26-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-18H,9-12,22H2,(H,24,25)/t18-,21+/m0/s1
InChIKeyTUELGKOCQDPGNV-GHTZIAJQSA-N
XLogP3.02
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid with MolForge

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Related Compounds

cis-(1R,2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)cyclopropane-1-carboxylic acid
CID 86307384
4-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 165179277
4-amino-1-(4-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 69110506
9H-fluoren-9-ylmethyl 1-aminocyclohexane-1-carboxylate
CID 71433298
1-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57366128
(1R,2R)-2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-dihydroindene-2-carboxylic acid
CID 86307557
6-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 71317350
cis-(1R,2S)-1-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)cyclopropane-1-carboxylate
CID 86307383
4-(aminomethyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)oxane-4-carboxylic acid
CID 121493858
9H-fluoren-9-ylmethyl cyclohexanecarboxylate
CID 22102217
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid
CID 17040197
(2R,4R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 95048702

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid?
The IUPAC name of (2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid (CID 95567242) is (2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid?
The canonical SMILES for (2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid is N[C@]1(C(=O)O)CCS[C@H](C(=O)OCC2c3ccccc3-c3ccccc32)C1.
What is the InChIKey of (2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid?
The InChIKey is TUELGKOCQDPGNV-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H21NO4S/c22-21(20(24)25)9-10-27-18(11-21)19(23)26-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-18H,9-12,22H2,(H,24,25)/t18-,21+/m0/s1.
What are the key properties of (2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid?
(2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid is sourced from PubChem (CID 95567242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).