(2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylic acid

C13H23NO4 — CID 59039499

IUPAC(2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1O[C@@H](C)C[C@H]1C(=O)O
InChIInChI=1S/C13H23NO4/c1-7(2)5-11(14-9(4)15)12-10(13(16)17)6-8(3)18-12/h7-8,10-12H,5-6H2,1-4H3,(H,14,15)(H,16,17)/t8-,10+,11-,12+/m0/s1
InChIKeyDTFIEUSRJFGAGT-ZDDJMSTPSA-N
MW257.33 g/mol
LogP1.42
Rot. Bonds5

About (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylic acid

(2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylic acid (PubChem CID 59039499) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylic acid
PubChem CID59039499
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1O[C@@H](C)C[C@H]1C(=O)O
InChIInChI=1S/C13H23NO4/c1-7(2)5-11(14-9(4)15)12-10(13(16)17)6-8(3)18-12/h7-8,10-12H,5-6H2,1-4H3,(H,14,15)(H,16,17)/t8-,10+,11-,12+/m0/s1
InChIKeyDTFIEUSRJFGAGT-ZDDJMSTPSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(Acetylamino)-3-Methylbutyl]-2,5-Anhydro-3,4-Dideoxy-4-(Methoxycarbonyl)Pentonic Acid
CID 449201
(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
CID 66837220
(3S, 5S)-5-[(1S)-1-(N-t-Butoxycarbonylamino)-2-cyclohexylethyl]-3-(1-hydroxy-1-methylethyl)dihydrofuran-2(3H)-one
CID 14483171
Carbamic acid, [(1S)-2-cyclohexyl-1-[(2S,4R)-tetrahydro-4-(1-hydroxy-1-methylethyl)-5-oxo-2-furanyl]ethyl]-, 1,1-dimethylethyl ester (9CI)
CID 14483172
(3S, 5S)-5-[(1S)-1-(N-t-butoxycarbonylamino)-3-methylbutyl]-3-(1-hydroxy-1-methylethyl)dihydrofuran-2(3H)-one
CID 14483174
(3S, 5S)-5-[(1S)-1-(N-t-Butoxycarbonylamino)-2-cyclohexylethyl]-3-[1-ethyl-1-hydroxypropyl]dihydrofuran-2(3H)-one
CID 14989074
5-(1-Acetamido-3-methylbutyl)-4-methoxycarbonyloxolane-2-carboxylic acid
CID 18669526
dimethyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]oxolane-2,4-dicarboxylate
CID 23563695
methyl (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylate
CID 59039392
tert-butyl N-[(1S)-2-cyclohexyl-1-[(2S)-4-(2-hydroxypropan-2-yl)-5-oxooxolan-2-yl]ethyl]carbamate
CID 59908108
tert-butyl N-[(1S)-1-[(2S,4S)-4-(hydroxymethyl)-5-oxooxolan-2-yl]-3-methylbutyl]carbamate
CID 60096921
[2-Cyclohexyl-1-[4-(2-hydroxypropan-2-yl)-5-oxooxolan-2-yl]ethyl]carbamic acid
CID 67704035

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylic acid?
The IUPAC name of (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylic acid (CID 59039499) is (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylic acid?
The canonical SMILES for (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylic acid is CC(=O)N[C@@H](CC(C)C)[C@@H]1O[C@@H](C)C[C@H]1C(=O)O.
What is the InChIKey of (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylic acid?
The InChIKey is DTFIEUSRJFGAGT-ZDDJMSTPSA-N. The full InChI is InChI=1S/C13H23NO4/c1-7(2)5-11(14-9(4)15)12-10(13(16)17)6-8(3)18-12/h7-8,10-12H,5-6H2,1-4H3,(H,14,15)(H,16,17)/t8-,10+,11-,12+/m0/s1.
What are the key properties of (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylic acid?
(2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 59039499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).