(2R,4R)-2-(2-fluorophenyl)-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,3-thiazolidine-4-carboxylic acid

C18H23FN2O5S — CID 67713244

IUPAC(2R,4R)-2-(2-fluorophenyl)-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@@H](c2ccccc2F)SC[C@H]1C(=O)O
InChIInChI=1S/C18H23FN2O5S/c1-10(20-17(25)26-18(2,3)4)14(22)21-13(16(23)24)9-27-15(21)11-7-5-6-8-12(11)19/h5-8,10,13,15H,9H2,1-4H3,(H,20,25)(H,23,24)/t10-,13-,15+/m0/s1
InChIKeyCXJVHRXPDCEXOY-VZJVUDMVSA-N
MW398.46 g/mol
LogP2.77
Rot. Bonds4

About (2R,4R)-2-(2-fluorophenyl)-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,3-thiazolidine-4-carboxylic acid

(2R,4R)-2-(2-fluorophenyl)-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 67713244) has the molecular formula C18H23FN2O5S and a molecular weight of 398.46 g/mol. Its IUPAC name is (2R,4R)-2-(2-fluorophenyl)-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-(2-fluorophenyl)-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID67713244
Molecular FormulaC18H23FN2O5S
Molecular Weight398.46 g/mol
Exact Mass398.13
IUPAC Name(2R,4R)-2-(2-fluorophenyl)-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@@H](c2ccccc2F)SC[C@H]1C(=O)O
InChIInChI=1S/C18H23FN2O5S/c1-10(20-17(25)26-18(2,3)4)14(22)21-13(16(23)24)9-27-15(21)11-7-5-6-8-12(11)19/h5-8,10,13,15H,9H2,1-4H3,(H,20,25)(H,23,24)/t10-,13-,15+/m0/s1
InChIKeyCXJVHRXPDCEXOY-VZJVUDMVSA-N
XLogP2.77
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[(2R)-1-[(2R,4R)-2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]carbamoylamino]phenyl]acetic acid
CID 67713191
(2R,4S)-2-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylate
CID 6966236
(2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713183
methyl (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 12967894
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-2-phenyl-4-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate
CID 70156274
2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 4562858
(4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 70157320
2-(2-chlorophenyl)-N-(2-fluorophenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide
CID 5217013
tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
CID 54073077
(2S,4S)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 93033237
tert-butyl (2S,4R)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 25407730
tert-butyl (2R,4S)-2-(4-chlorophenyl)-4-[[(1S)-1-phenylethyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 41244220

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(2-fluorophenyl)-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-2-(2-fluorophenyl)-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 67713244) is (2R,4R)-2-(2-fluorophenyl)-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-(2-fluorophenyl)-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-2-(2-fluorophenyl)-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,3-thiazolidine-4-carboxylic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@@H](c2ccccc2F)SC[C@H]1C(=O)O.
What is the InChIKey of (2R,4R)-2-(2-fluorophenyl)-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CXJVHRXPDCEXOY-VZJVUDMVSA-N. The full InChI is InChI=1S/C18H23FN2O5S/c1-10(20-17(25)26-18(2,3)4)14(22)21-13(16(23)24)9-27-15(21)11-7-5-6-8-12(11)19/h5-8,10,13,15H,9H2,1-4H3,(H,20,25)(H,23,24)/t10-,13-,15+/m0/s1.
What are the key properties of (2R,4R)-2-(2-fluorophenyl)-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-2-(2-fluorophenyl)-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(2-fluorophenyl)-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 67713244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).