(4R)-2-(5-ethoxy-5-oxopentyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid

C16H27NO6S — CID 70953249

IUPAC(4R)-2-(5-ethoxy-5-oxopentyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCOC(=O)CCCCC1SC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO6S/c1-5-22-13(18)9-7-6-8-12-17(11(10-24-12)14(19)20)15(21)23-16(2,3)4/h11-12H,5-10H2,1-4H3,(H,19,20)/t11-,12?/m0/s1
InChIKeyIQGUALCNXJRTGJ-PXYINDEMSA-N
MW361.46 g/mol
LogP2.87
Rot. Bonds7

About (4R)-2-(5-ethoxy-5-oxopentyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-2-(5-ethoxy-5-oxopentyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 70953249) has the molecular formula C16H27NO6S and a molecular weight of 361.46 g/mol. Its IUPAC name is (4R)-2-(5-ethoxy-5-oxopentyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-(5-ethoxy-5-oxopentyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID70953249
Molecular FormulaC16H27NO6S
Molecular Weight361.46 g/mol
Exact Mass361.16
IUPAC Name(4R)-2-(5-ethoxy-5-oxopentyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCOC(=O)CCCCC1SC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO6S/c1-5-22-13(18)9-7-6-8-12-17(11(10-24-12)14(19)20)15(21)23-16(2,3)4/h11-12H,5-10H2,1-4H3,(H,19,20)/t11-,12?/m0/s1
InChIKeyIQGUALCNXJRTGJ-PXYINDEMSA-N
XLogP2.87
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(5-ethoxy-5-oxopentyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-2-(5-ethoxy-5-oxopentyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid (CID 70953249) is (4R)-2-(5-ethoxy-5-oxopentyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-2-(5-ethoxy-5-oxopentyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-2-(5-ethoxy-5-oxopentyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid is CCOC(=O)CCCCC1SC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of (4R)-2-(5-ethoxy-5-oxopentyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is IQGUALCNXJRTGJ-PXYINDEMSA-N. The full InChI is InChI=1S/C16H27NO6S/c1-5-22-13(18)9-7-6-8-12-17(11(10-24-12)14(19)20)15(21)23-16(2,3)4/h11-12H,5-10H2,1-4H3,(H,19,20)/t11-,12?/m0/s1.
What are the key properties of (4R)-2-(5-ethoxy-5-oxopentyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-2-(5-ethoxy-5-oxopentyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 361.46 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(5-ethoxy-5-oxopentyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 70953249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).