(2S)-5-methoxy-5-oxo-2-[1-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid

C13H22N2O6 — CID 107829261

IUPAC(2S)-5-methoxy-5-oxo-2-[1-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)NC(C)C1CCOC1)C(=O)O
InChIInChI=1S/C13H22N2O6/c1-8(9-5-6-21-7-9)14-13(19)15-10(12(17)18)3-4-11(16)20-2/h8-10H,3-7H2,1-2H3,(H,17,18)(H2,14,15,19)/t8?,9?,10-/m0/s1
InChIKeyGGFOFVFOCIJYBX-RTBKNWGFSA-N
MW302.33 g/mol
LogP0.12
Rot. Bonds7

About (2S)-5-methoxy-5-oxo-2-[1-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid

(2S)-5-methoxy-5-oxo-2-[1-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid (PubChem CID 107829261) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2S)-5-methoxy-5-oxo-2-[1-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-methoxy-5-oxo-2-[1-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid
PubChem CID107829261
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name(2S)-5-methoxy-5-oxo-2-[1-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)NC(C)C1CCOC1)C(=O)O
InChIInChI=1S/C13H22N2O6/c1-8(9-5-6-21-7-9)14-13(19)15-10(12(17)18)3-4-11(16)20-2/h8-10H,3-7H2,1-2H3,(H,17,18)(H2,14,15,19)/t8?,9?,10-/m0/s1
InChIKeyGGFOFVFOCIJYBX-RTBKNWGFSA-N
XLogP0.12
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-hydroxy-2-[1-(oxolan-3-yl)ethylcarbamoylamino]butanoic acid
CID 107829262
3-cyclopropyl-2-[1-(oxolan-3-yl)ethylcarbamoylamino]propanoic acid
CID 114189004
(2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107827918
(2R)-2-(1,4-dioxane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 114004692
(2R)-5-amino-2-(1-cyclopropylethylcarbamoylamino)-5-oxopentanoic acid
CID 107830570
(2R)-5-methoxy-2-(morpholin-4-ylcarbamoylamino)-5-oxopentanoic acid
CID 107828725
(2R)-5-methoxy-2-[[methyl(oxan-4-yl)carbamoyl]amino]-5-oxopentanoic acid
CID 107826352
(2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid
CID 62406533
2-[1-(oxan-4-yl)ethylcarbamoylamino]pent-4-ynoic acid
CID 114115293
(2R)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 114005417
2-(1-cyclopropylethylcarbamoylamino)pentanoic acid
CID 61198675
2-(1-cyclopropylethylcarbamoylamino)-4-hydroxybutanoic acid
CID 61230073

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-5-oxo-2-[1-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S)-5-methoxy-5-oxo-2-[1-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid (CID 107829261) is (2S)-5-methoxy-5-oxo-2-[1-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-methoxy-5-oxo-2-[1-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-5-methoxy-5-oxo-2-[1-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid is COC(=O)CC[C@H](NC(=O)NC(C)C1CCOC1)C(=O)O.
What is the InChIKey of (2S)-5-methoxy-5-oxo-2-[1-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is GGFOFVFOCIJYBX-RTBKNWGFSA-N. The full InChI is InChI=1S/C13H22N2O6/c1-8(9-5-6-21-7-9)14-13(19)15-10(12(17)18)3-4-11(16)20-2/h8-10H,3-7H2,1-2H3,(H,17,18)(H2,14,15,19)/t8?,9?,10-/m0/s1.
What are the key properties of (2S)-5-methoxy-5-oxo-2-[1-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid?
(2S)-5-methoxy-5-oxo-2-[1-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 302.33 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-5-oxo-2-[1-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 107829261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).