4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid;molecular iodine

C11H20I2N2O4 — CID 159697138

IUPAC4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid;molecular iodine
SMILESCC(NC(=O)C(C)C(C)C(=O)O)C(=O)N(C)C.II
InChIInChI=1S/C11H20N2O4.I2/c1-6(7(2)11(16)17)9(14)12-8(3)10(15)13(4)5;1-2/h6-8H,1-5H3,(H,12,14)(H,16,17);
InChIKeyMXDPBIORKUNMHE-UHFFFAOYSA-N
MW498.10 g/mol
LogP1.71
Rot. Bonds5

About 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid;molecular iodine

4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid;molecular iodine (PubChem CID 159697138) has the molecular formula C11H20I2N2O4 and a molecular weight of 498.10 g/mol. Its IUPAC name is 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid;molecular iodine.

Molecular Properties

Compound Name4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid;molecular iodine
PubChem CID159697138
Molecular FormulaC11H20I2N2O4
Molecular Weight498.10 g/mol
Exact Mass497.95
IUPAC Name4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid;molecular iodine
SMILESCC(NC(=O)C(C)C(C)C(=O)O)C(=O)N(C)C.II
InChIInChI=1S/C11H20N2O4.I2/c1-6(7(2)11(16)17)9(14)12-8(3)10(15)13(4)5;1-2/h6-8H,1-5H3,(H,12,14)(H,16,17);
InChIKeyMXDPBIORKUNMHE-UHFFFAOYSA-N
XLogP1.71
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.10
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid;molecular iodine with MolForge

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Related Compounds

4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103499411
4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498098
N-[1-(dimethylamino)-1-oxopropan-2-yl]-N',3-dihydroxy-2-methylbutanediamide
CID 20681358
2-(2-chloropropanoylamino)-N,N-dimethylpropanamide
CID 43578901
2-bromo-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-methylbutanamide
CID 43578902
(2R)-N,N-dimethyl-2-(methylcarbamoylamino)propanamide
CID 59006567
2-amino-N-[1-(dimethylamino)-1-oxopropan-2-yl]butanamide
CID 43649658
methyl N-[1-(dimethylamino)-1-oxopropan-2-yl]carbamate
CID 13269666
N-[1-(dimethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-methylbutanediamide
CID 20680994
N-[1-(dimethylamino)-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 60730592
2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylpentanoic acid
CID 61465815
(2R)-2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 107566462

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid;molecular iodine?
The IUPAC name of 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid;molecular iodine (CID 159697138) is 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid;molecular iodine.
What is the SMILES notation for 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid;molecular iodine?
The canonical SMILES for 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid;molecular iodine is CC(NC(=O)C(C)C(C)C(=O)O)C(=O)N(C)C.II.
What is the InChIKey of 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid;molecular iodine?
The InChIKey is MXDPBIORKUNMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4.I2/c1-6(7(2)11(16)17)9(14)12-8(3)10(15)13(4)5;1-2/h6-8H,1-5H3,(H,12,14)(H,16,17);.
What are the key properties of 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid;molecular iodine?
4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid;molecular iodine has a molecular weight of 498.10 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic acid;molecular iodine is sourced from PubChem (CID 159697138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).