(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid

C20H21NO6S — CID 91128209

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid
SMILESC[C@](CS(C)(=O)=O)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C20H21NO6S/c1-20(18(22)23,12-28(2,25)26)21-19(24)27-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17H,11-12H2,1-2H3,(H,21,24)(H,22,23)/t20-/m1/s1
InChIKeyFXZYAXSGZQBBDG-HXUWFJFHSA-N
MW403.46 g/mol
LogP2.41
Rot. Bonds6

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid (PubChem CID 91128209) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid
PubChem CID91128209
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid
SMILESC[C@](CS(C)(=O)=O)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C20H21NO6S/c1-20(18(22)23,12-28(2,25)26)21-19(24)27-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17H,11-12H2,1-2H3,(H,21,24)(H,22,23)/t20-/m1/s1
InChIKeyFXZYAXSGZQBBDG-HXUWFJFHSA-N
XLogP2.41
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
CID 51885237
(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 154724956
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
CID 53395080
CID 123635365
CID 123635365
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-prop-2-enoxypropanoic acid
CID 58027950
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465
9H-fluoren-9-ylmethyl N-(1-fluoro-2-methyl-1-oxobutan-2-yl)carbamate
CID 10315254
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 25132218
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 171703044

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid (CID 91128209) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid is C[C@](CS(C)(=O)=O)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid?
The InChIKey is FXZYAXSGZQBBDG-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-20(18(22)23,12-28(2,25)26)21-19(24)27-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17H,11-12H2,1-2H3,(H,21,24)(H,22,23)/t20-/m1/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid has a molecular weight of 403.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid is sourced from PubChem (CID 91128209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).