(2R,3S,4R)-3-hydroxy-4-methyl-2-[(2S)-3-methylbutan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid

C16H27NO6 — CID 131990053

IUPAC(2R,3S,4R)-3-hydroxy-4-methyl-2-[(2S)-3-methylbutan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](C)[C@]1(C(=O)O)[C@@H](O)[C@@H](C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO6/c1-8(2)10(4)16(13(20)21)11(18)9(3)12(19)17(16)14(22)23-15(5,6)7/h8-11,18H,1-7H3,(H,20,21)/t9-,10+,11+,16-/m1/s1
InChIKeyMQKOEULXQNEQAK-KALYDTEFSA-N
MW329.39 g/mol
LogP1.88
Rot. Bonds3

About (2R,3S,4R)-3-hydroxy-4-methyl-2-[(2S)-3-methylbutan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid

(2R,3S,4R)-3-hydroxy-4-methyl-2-[(2S)-3-methylbutan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 131990053) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is (2R,3S,4R)-3-hydroxy-4-methyl-2-[(2S)-3-methylbutan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R)-3-hydroxy-4-methyl-2-[(2S)-3-methylbutan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID131990053
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Name(2R,3S,4R)-3-hydroxy-4-methyl-2-[(2S)-3-methylbutan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](C)[C@]1(C(=O)O)[C@@H](O)[C@@H](C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO6/c1-8(2)10(4)16(13(20)21)11(18)9(3)12(19)17(16)14(22)23-15(5,6)7/h8-11,18H,1-7H3,(H,20,21)/t9-,10+,11+,16-/m1/s1
InChIKeyMQKOEULXQNEQAK-KALYDTEFSA-N
XLogP1.88
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R)-3-hydroxy-4-methyl-2-[(2S)-3-methylbutan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-hydroxy-4-methyl-2-[(2S)-3-methylbutan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4R)-3-hydroxy-4-methyl-2-[(2S)-3-methylbutan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid (CID 131990053) is (2R,3S,4R)-3-hydroxy-4-methyl-2-[(2S)-3-methylbutan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R)-3-hydroxy-4-methyl-2-[(2S)-3-methylbutan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R)-3-hydroxy-4-methyl-2-[(2S)-3-methylbutan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid is CC(C)[C@H](C)[C@]1(C(=O)O)[C@@H](O)[C@@H](C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of (2R,3S,4R)-3-hydroxy-4-methyl-2-[(2S)-3-methylbutan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is MQKOEULXQNEQAK-KALYDTEFSA-N. The full InChI is InChI=1S/C16H27NO6/c1-8(2)10(4)16(13(20)21)11(18)9(3)12(19)17(16)14(22)23-15(5,6)7/h8-11,18H,1-7H3,(H,20,21)/t9-,10+,11+,16-/m1/s1.
What are the key properties of (2R,3S,4R)-3-hydroxy-4-methyl-2-[(2S)-3-methylbutan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
(2R,3S,4R)-3-hydroxy-4-methyl-2-[(2S)-3-methylbutan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 329.39 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-hydroxy-4-methyl-2-[(2S)-3-methylbutan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 131990053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).