2,2-dimethyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid

C13H24N2O4 — CID 113409591

IUPAC2,2-dimethyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
SMILESCC(C)CNC(=O)CCNC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(2)8-15-10(16)5-6-14-11(17)7-13(3,4)12(18)19/h9H,5-8H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyVPMKFHVFLVYCJG-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.77
Rot. Bonds8

About 2,2-dimethyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid

2,2-dimethyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid (PubChem CID 113409591) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2,2-dimethyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
PubChem CID113409591
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name2,2-dimethyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
SMILESCC(C)CNC(=O)CCNC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(2)8-15-10(16)5-6-14-11(17)7-13(3,4)12(18)19/h9H,5-8H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyVPMKFHVFLVYCJG-UHFFFAOYSA-N
XLogP0.77
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-4-(2-methylpropylamino)-4-oxobutanoic acid;ethane;N-(2-methylpentan-3-yl)acetamide
CID 164555234
2-methyl-3-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-3-oxopropanoic acid
CID 114898951
2,2-dimethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid
CID 104759067
4-(2-aminoethylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302363
N-(2-methylpropyl)-3-(2-methylpropylcarbamothioylamino)propanamide
CID 116510044
4-(4-hydroxybutylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 106840413
3-(ethylamino)-N-(2-methylpropyl)propanamide
CID 62832271
4-[2-(ethylsulfamoyl)ethylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 106334761
(2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 107840936
4-(3-methoxypropylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65298010
3-hydroxy-2-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]propanoic acid
CID 113410923
3-[3-(2-aminoethoxy)propanoylamino]-N-(2-methylpropyl)propanamide
CID 112739075

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid (CID 113409591) is 2,2-dimethyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid is CC(C)CNC(=O)CCNC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid?
The InChIKey is VPMKFHVFLVYCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9(2)8-15-10(16)5-6-14-11(17)7-13(3,4)12(18)19/h9H,5-8H2,1-4H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 2,2-dimethyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid?
2,2-dimethyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid has a molecular weight of 272.34 g/mol, XLogP of 0.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 113409591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).