(2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid

C13H22N2O6 — CID 106404798

IUPAC(2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
SMILESC=CCCOCCNC(=O)N[C@H](CCC(=O)OC)C(=O)O
InChIInChI=1S/C13H22N2O6/c1-3-4-8-21-9-7-14-13(19)15-10(12(17)18)5-6-11(16)20-2/h3,10H,1,4-9H2,2H3,(H,17,18)(H2,14,15,19)/t10-/m1/s1
InChIKeyUPAWYKPRNKHFHF-SNVBAGLBSA-N
MW302.33 g/mol
LogP0.28
Rot. Bonds11

About (2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid

(2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid (PubChem CID 106404798) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
PubChem CID106404798
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name(2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
SMILESC=CCCOCCNC(=O)N[C@H](CCC(=O)OC)C(=O)O
InChIInChI=1S/C13H22N2O6/c1-3-4-8-21-9-7-14-13(19)15-10(12(17)18)5-6-11(16)20-2/h3,10H,1,4-9H2,2H3,(H,17,18)(H2,14,15,19)/t10-/m1/s1
InChIKeyUPAWYKPRNKHFHF-SNVBAGLBSA-N
XLogP0.28
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid
CID 106405069
(2R)-2-(2-ethoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 114005434
(2S)-5-methoxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-5-oxopentanoic acid
CID 107829317
(2R)-5-methoxy-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107825526
(2R)-5-methoxy-2-[2-(2-methylpropoxy)ethylcarbamoylamino]-5-oxopentanoic acid
CID 107829264
(2R)-2-(2-aminoethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107826511
(2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid
CID 107827213
(2R)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828859
(2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828861
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828756
(2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid
CID 107826533
(2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid
CID 107827677

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid (CID 106404798) is (2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid is C=CCCOCCNC(=O)N[C@H](CCC(=O)OC)C(=O)O.
What is the InChIKey of (2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid?
The InChIKey is UPAWYKPRNKHFHF-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22N2O6/c1-3-4-8-21-9-7-14-13(19)15-10(12(17)18)5-6-11(16)20-2/h3,10H,1,4-9H2,2H3,(H,17,18)(H2,14,15,19)/t10-/m1/s1.
What are the key properties of (2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid?
(2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid has a molecular weight of 302.33 g/mol, XLogP of 0.28, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 106404798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).