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

C17H22N2O5S — CID 67713183

IUPAC(2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N1[C@@H](c2ccccc2)SC[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O5S/c1-17(2,3)24-16(23)18-9-13(20)19-12(15(21)22)10-25-14(19)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3,(H,18,23)(H,21,22)/t12-,14+/m0/s1
InChIKeyVQQDSFAJGIXXIQ-GXTWGEPZSA-N
MW366.44 g/mol
LogP2.24
Rot. Bonds4

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

(2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 67713183) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is (2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID67713183
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name(2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N1[C@@H](c2ccccc2)SC[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O5S/c1-17(2,3)24-16(23)18-9-13(20)19-12(15(21)22)10-25-14(19)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3,(H,18,23)(H,21,22)/t12-,14+/m0/s1
InChIKeyVQQDSFAJGIXXIQ-GXTWGEPZSA-N
XLogP2.24
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 70156663
(2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713201
2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 19968213
2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate
CID 19968212
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-pyridin-2-ylpyrrolidine-2-carboxylic acid
CID 19968180
2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 4562858
3-(3-cyclopentylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728472
(2R,4S)-2-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 1096419
(4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 70157320
(4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 59927103
(2R,4R)-2-(2-fluorophenyl)-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 67713244

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid (CID 67713183) is (2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)OC(=O)NCC(=O)N1[C@@H](c2ccccc2)SC[C@H]1C(=O)O.
What is the InChIKey of (2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VQQDSFAJGIXXIQ-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-17(2,3)24-16(23)18-9-13(20)19-12(15(21)22)10-25-14(19)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3,(H,18,23)(H,21,22)/t12-,14+/m0/s1.
What are the key properties of (2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 67713183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).