(2R,3R)-2,3-diacetyloxy-4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid

C14H23NO8 — CID 16743131

IUPAC(2R,3R)-2,3-diacetyloxy-4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@@H](OC(C)=O)C(=O)N[C@@H](CO)CC(C)C
InChIInChI=1S/C14H23NO8/c1-7(2)5-10(6-16)15-13(19)11(22-8(3)17)12(14(20)21)23-9(4)18/h7,10-12,16H,5-6H2,1-4H3,(H,15,19)(H,20,21)/t10-,11-,12-/m1/s1
InChIKeyUQXUKFXFONCFSS-IJLUTSLNSA-N
MW333.34 g/mol
LogP-0.54
Rot. Bonds9

About (2R,3R)-2,3-diacetyloxy-4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid

(2R,3R)-2,3-diacetyloxy-4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 16743131) has the molecular formula C14H23NO8 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2R,3R)-2,3-diacetyloxy-4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-diacetyloxy-4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID16743131
Molecular FormulaC14H23NO8
Molecular Weight333.34 g/mol
Exact Mass333.14
IUPAC Name(2R,3R)-2,3-diacetyloxy-4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@@H](OC(C)=O)C(=O)N[C@@H](CO)CC(C)C
InChIInChI=1S/C14H23NO8/c1-7(2)5-10(6-16)15-13(19)11(22-8(3)17)12(14(20)21)23-9(4)18/h7,10-12,16H,5-6H2,1-4H3,(H,15,19)(H,20,21)/t10-,11-,12-/m1/s1
InChIKeyUQXUKFXFONCFSS-IJLUTSLNSA-N
XLogP-0.54
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-2,3-diacetyloxy-4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R,3R)-2,3-diacetyloxybutanedioic acid
CID 2060943
(2S)-2-amino-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61245278
2-amino-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61247041
2-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)butanamide
CID 61246170
(2S)-2-amino-N-(1-hydroxy-4-methylpentan-2-yl)-3-methylpentanamide
CID 61246451
2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid
CID 82036737
N-(1-hydroxy-4-methylpentan-2-yl)-2-propylpentanamide
CID 82987600
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3,3-dimethoxypropanamide
CID 10609681
1-(1-hydroxy-4-methylpentan-2-yl)-3-propan-2-ylurea
CID 61246689
(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid
CID 99723141
2-(aminomethyl)-N-(1-hydroxy-4-methylpentan-2-yl)butanamide
CID 65228765
(2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid
CID 2007459

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-diacetyloxy-4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2,3-diacetyloxy-4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid (CID 16743131) is (2R,3R)-2,3-diacetyloxy-4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2,3-diacetyloxy-4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2,3-diacetyloxy-4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid is CC(=O)O[C@@H](C(=O)O)[C@@H](OC(C)=O)C(=O)N[C@@H](CO)CC(C)C.
What is the InChIKey of (2R,3R)-2,3-diacetyloxy-4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is UQXUKFXFONCFSS-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H23NO8/c1-7(2)5-10(6-16)15-13(19)11(22-8(3)17)12(14(20)21)23-9(4)18/h7,10-12,16H,5-6H2,1-4H3,(H,15,19)(H,20,21)/t10-,11-,12-/m1/s1.
What are the key properties of (2R,3R)-2,3-diacetyloxy-4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid?
(2R,3R)-2,3-diacetyloxy-4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 333.34 g/mol, XLogP of -0.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-diacetyloxy-4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 16743131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).