4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid

C12H23N3O4 — CID 106279362

IUPAC4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid
SMILESCNC(=O)C(C)(C)CNC(=O)NC(C)CCC(=O)O
InChIInChI=1S/C12H23N3O4/c1-8(5-6-9(16)17)15-11(19)14-7-12(2,3)10(18)13-4/h8H,5-7H2,1-4H3,(H,13,18)(H,16,17)(H2,14,15,19)
InChIKeyLJXQZXAHSMIXRI-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.31
Rot. Bonds7

About 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid

4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid (PubChem CID 106279362) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid
PubChem CID106279362
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid
SMILESCNC(=O)C(C)(C)CNC(=O)NC(C)CCC(=O)O
InChIInChI=1S/C12H23N3O4/c1-8(5-6-9(16)17)15-11(19)14-7-12(2,3)10(18)13-4/h8H,5-7H2,1-4H3,(H,13,18)(H,16,17)(H2,14,15,19)
InChIKeyLJXQZXAHSMIXRI-UHFFFAOYSA-N
XLogP0.31
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanedioic acid
CID 106279376
4-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]pentanoic acid
CID 79556227
2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]butanedioic acid
CID 106279378
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 106275580
6-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-6-oxohexanoic acid
CID 114167176
2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid
CID 106279306
3-(tert-butylcarbamoylamino)-N,2,2-trimethylpropanamide
CID 103822805
3-(2-chloropropanoylcarbamoylamino)-N,2,2-trimethylpropanamide
CID 106279493
3-(2-aminopropanoylamino)-N,2,2-trimethylpropanamide
CID 103950826
N,2,2-trimethyl-3-(propylcarbamoylamino)propanamide
CID 103822806
4-[(3-amino-2,2,3-trimethylbutanoyl)amino]pentanoic acid
CID 65267384
4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521411

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid?
The IUPAC name of 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid (CID 106279362) is 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid is CNC(=O)C(C)(C)CNC(=O)NC(C)CCC(=O)O.
What is the InChIKey of 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid?
The InChIKey is LJXQZXAHSMIXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-8(5-6-9(16)17)15-11(19)14-7-12(2,3)10(18)13-4/h8H,5-7H2,1-4H3,(H,13,18)(H,16,17)(H2,14,15,19).
What are the key properties of 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid?
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 106279362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).