(2S,4R)-2-[2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-cyclohexyl-1,3-thiazolidine-4-carboxylic acid

C19H32N2O5S — CID 67665330

IUPAC(2S,4R)-2-[2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-cyclohexyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)NC(C[C@]1(C2CCCCC2)N[C@H](C(=O)O)CS1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O5S/c1-12(22)20-14(17(25)26-18(2,3)4)10-19(13-8-6-5-7-9-13)21-15(11-27-19)16(23)24/h13-15,21H,5-11H2,1-4H3,(H,20,22)(H,23,24)/t14?,15-,19-/m0/s1
InChIKeyUMIXWEYSXFLXSF-KDBUZZBASA-N
MW400.54 g/mol
LogP2.29
Rot. Bonds6

About (2S,4R)-2-[2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-cyclohexyl-1,3-thiazolidine-4-carboxylic acid

(2S,4R)-2-[2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-cyclohexyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 67665330) has the molecular formula C19H32N2O5S and a molecular weight of 400.54 g/mol. Its IUPAC name is (2S,4R)-2-[2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-cyclohexyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-cyclohexyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID67665330
Molecular FormulaC19H32N2O5S
Molecular Weight400.54 g/mol
Exact Mass400.20
IUPAC Name(2S,4R)-2-[2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-cyclohexyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)NC(C[C@]1(C2CCCCC2)N[C@H](C(=O)O)CS1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O5S/c1-12(22)20-14(17(25)26-18(2,3)4)10-19(13-8-6-5-7-9-13)21-15(11-27-19)16(23)24/h13-15,21H,5-11H2,1-4H3,(H,20,22)(H,23,24)/t14?,15-,19-/m0/s1
InChIKeyUMIXWEYSXFLXSF-KDBUZZBASA-N
XLogP2.29
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-cyclohexyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4R)-2-[2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-cyclohexyl-1,3-thiazolidine-4-carboxylic acid (CID 67665330) is (2S,4R)-2-[2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-cyclohexyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-cyclohexyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-cyclohexyl-1,3-thiazolidine-4-carboxylic acid is CC(=O)NC(C[C@]1(C2CCCCC2)N[C@H](C(=O)O)CS1)C(=O)OC(C)(C)C.
What is the InChIKey of (2S,4R)-2-[2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-cyclohexyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is UMIXWEYSXFLXSF-KDBUZZBASA-N. The full InChI is InChI=1S/C19H32N2O5S/c1-12(22)20-14(17(25)26-18(2,3)4)10-19(13-8-6-5-7-9-13)21-15(11-27-19)16(23)24/h13-15,21H,5-11H2,1-4H3,(H,20,22)(H,23,24)/t14?,15-,19-/m0/s1.
What are the key properties of (2S,4R)-2-[2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-cyclohexyl-1,3-thiazolidine-4-carboxylic acid?
(2S,4R)-2-[2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-cyclohexyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 400.54 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-cyclohexyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 67665330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).