(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid

C23H27NO4S — CID 123134018

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid
SMILESCCC(C)(C)SC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H27NO4S/c1-4-23(2,3)29-14-20(21(25)26)24-22(27)28-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,4,13-14H2,1-3H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyMXWBUUMVCICJCZ-FQEVSTJZSA-N
MW413.54 g/mol
LogP4.90
Rot. Bonds8

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid (PubChem CID 123134018) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid
PubChem CID123134018
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid
SMILESCCC(C)(C)SC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H27NO4S/c1-4-23(2,3)29-14-20(21(25)26)24-22(27)28-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,4,13-14H2,1-3H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyMXWBUUMVCICJCZ-FQEVSTJZSA-N
XLogP4.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid with MolForge

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
CID 155270887
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934
(2R)-2-amino-2-methyl-3-sulfanylpropanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 87985260
9H-fluoren-9-ylmethyl N-[(2R)-3-tert-butylsulfanyl-1-fluoro-1-oxopropan-2-yl]carbamate
CID 15225631
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethyl-4-oxohexanoic acid
CID 103819746
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid
CID 103666746
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 45139540
(2R,4S)-2-tert-butyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioic acid
CID 95048681
3-(cyanomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666994
(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 98006677

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid (CID 123134018) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid is CCC(C)(C)SC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid?
The InChIKey is MXWBUUMVCICJCZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-4-23(2,3)29-14-20(21(25)26)24-22(27)28-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,4,13-14H2,1-3H3,(H,24,27)(H,25,26)/t20-/m0/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid has a molecular weight of 413.54 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid is sourced from PubChem (CID 123134018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).