2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid

C12H22N2O5 — CID 82043220

IUPAC2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCOCCNC(=O)CCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O5/c1-8(2)11(12(17)18)14-10(16)5-4-9(15)13-6-7-19-3/h8,11H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyZUZGKYXLAPGSCY-UHFFFAOYSA-N
MW274.32 g/mol
LogP-0.25
Rot. Bonds9

About 2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid

2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 82043220) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid
PubChem CID82043220
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCOCCNC(=O)CCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O5/c1-8(2)11(12(17)18)14-10(16)5-4-9(15)13-6-7-19-3/h8,11H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyZUZGKYXLAPGSCY-UHFFFAOYSA-N
XLogP-0.25
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid
CID 92919705
(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid
CID 119360709
N-(2-methoxyethyl)-3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanamide
CID 113410009
(2R)-2-(3-acetamidopropanoylamino)-3-methylbutanoic acid
CID 79010789
(2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid
CID 79009625
(2R)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 119368410
(2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 119359647
2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
(2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 61137493
(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid
CID 79009826
2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid
CID 103178187

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 82043220) is 2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid is COCCNC(=O)CCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is ZUZGKYXLAPGSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-8(2)11(12(17)18)14-10(16)5-4-9(15)13-6-7-19-3/h8,11H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 274.32 g/mol, XLogP of -0.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 82043220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).