(2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid

C12H22N2O6 — CID 107827213

IUPAC(2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid
SMILESCOCCCCNC(=O)N[C@H](CCC(=O)OC)C(=O)O
InChIInChI=1S/C12H22N2O6/c1-19-8-4-3-7-13-12(18)14-9(11(16)17)5-6-10(15)20-2/h9H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18)/t9-/m1/s1
InChIKeyXDEBUKRBDWCSMM-SECBINFHSA-N
MW290.32 g/mol
LogP0.12
Rot. Bonds10

About (2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid

(2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid (PubChem CID 107827213) has the molecular formula C12H22N2O6 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid
PubChem CID107827213
Molecular FormulaC12H22N2O6
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Name(2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid
SMILESCOCCCCNC(=O)N[C@H](CCC(=O)OC)C(=O)O
InChIInChI=1S/C12H22N2O6/c1-19-8-4-3-7-13-12(18)14-9(11(16)17)5-6-10(15)20-2/h9H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18)/t9-/m1/s1
InChIKeyXDEBUKRBDWCSMM-SECBINFHSA-N
XLogP0.12
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-methoxy-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107825526
(2R)-5-methoxy-5-oxo-2-(pentylcarbamoylamino)pentanoic acid
CID 107825606
(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid
CID 107827216
(2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid
CID 107827677
2-(5-methoxypentylcarbamoylamino)pentanoic acid
CID 113363777
(2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid
CID 107826533
(2R)-2-(2-aminoethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107826511
(2S)-2-(3-methoxypropylcarbamoylamino)pentanoic acid
CID 107566134
(2R)-2-(2-ethoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 114005434
(2R)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828859
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828756
(2S)-2-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828861

Frequently Asked Questions

What is the IUPAC name of (2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid?
The IUPAC name of (2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid (CID 107827213) is (2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid is COCCCCNC(=O)N[C@H](CCC(=O)OC)C(=O)O.
What is the InChIKey of (2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid?
The InChIKey is XDEBUKRBDWCSMM-SECBINFHSA-N. The full InChI is InChI=1S/C12H22N2O6/c1-19-8-4-3-7-13-12(18)14-9(11(16)17)5-6-10(15)20-2/h9H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18)/t9-/m1/s1.
What are the key properties of (2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid?
(2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid has a molecular weight of 290.32 g/mol, XLogP of 0.12, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 107827213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).