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

C19H25FN2O5S — CID 69362351

IUPAC(4R)-3-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CSC[C@H]1C(=O)O)Cc1ccccc1F
InChIInChI=1S/C19H25FN2O5S/c1-19(2,3)27-18(26)21-13(8-12-6-4-5-7-14(12)20)9-16(23)22-11-28-10-15(22)17(24)25/h4-7,13,15H,8-11H2,1-3H3,(H,21,26)(H,24,25)/t13-,15+/m1/s1
InChIKeyKSDXGMBQQQACNZ-HIFRSBDPSA-N
MW412.48 g/mol
LogP2.64
Rot. Bonds6

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

(4R)-3-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 69362351) has the molecular formula C19H25FN2O5S and a molecular weight of 412.48 g/mol. Its IUPAC name is (4R)-3-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID69362351
Molecular FormulaC19H25FN2O5S
Molecular Weight412.48 g/mol
Exact Mass412.15
IUPAC Name(4R)-3-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CSC[C@H]1C(=O)O)Cc1ccccc1F
InChIInChI=1S/C19H25FN2O5S/c1-19(2,3)27-18(26)21-13(8-12-6-4-5-7-14(12)20)9-16(23)22-11-28-10-15(22)17(24)25/h4-7,13,15H,8-11H2,1-3H3,(H,21,26)(H,24,25)/t13-,15+/m1/s1
InChIKeyKSDXGMBQQQACNZ-HIFRSBDPSA-N
XLogP2.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 69362351) is (4R)-3-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CSC[C@H]1C(=O)O)Cc1ccccc1F.
What is the InChIKey of (4R)-3-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KSDXGMBQQQACNZ-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H25FN2O5S/c1-19(2,3)27-18(26)21-13(8-12-6-4-5-7-14(12)20)9-16(23)22-11-28-10-15(22)17(24)25/h4-7,13,15H,8-11H2,1-3H3,(H,21,26)(H,24,25)/t13-,15+/m1/s1.
What are the key properties of (4R)-3-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 412.48 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 69362351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).