3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid

C12H23N3O4 — CID 106097804

IUPAC3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NC(C)(C)CC(N)=O)CC(=O)O
InChIInChI=1S/C12H23N3O4/c1-4-8(5-10(17)18)7-14-11(19)15-12(2,3)6-9(13)16/h8H,4-7H2,1-3H3,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyXQEWDHBAQVOANN-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.44
Rot. Bonds8

About 3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid

3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid (PubChem CID 106097804) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid
PubChem CID106097804
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NC(C)(C)CC(N)=O)CC(=O)O
InChIInChI=1S/C12H23N3O4/c1-4-8(5-10(17)18)7-14-11(19)15-12(2,3)6-9(13)16/h8H,4-7H2,1-3H3,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyXQEWDHBAQVOANN-UHFFFAOYSA-N
XLogP0.44
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid
CID 114167594
3-[(2-methylbut-3-yn-2-ylcarbamoylamino)methyl]pentanoic acid
CID 81069523
5-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 114143086
3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]propanoic acid
CID 106097819
3-methyl-3-(2-methylpropylcarbamoylamino)butanoic acid
CID 64702187
3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid
CID 81072041
3-(butylcarbamoylamino)-3-methylbutanamide
CID 106096139
3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 106097791
3-[[(2-aminoacetyl)amino]methyl]pentanoic acid
CID 81072834
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 81066904
3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid
CID 81069957
(2R)-2-(2-ethylbutylcarbamoylamino)butanedioic acid
CID 104874054

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid (CID 106097804) is 3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid is CCC(CNC(=O)NC(C)(C)CC(N)=O)CC(=O)O.
What is the InChIKey of 3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is XQEWDHBAQVOANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-4-8(5-10(17)18)7-14-11(19)15-12(2,3)6-9(13)16/h8H,4-7H2,1-3H3,(H2,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid?
3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.44, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 106097804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).