4-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl-methylamino]butanoic acid

C11H21N3O4 — CID 106346533

IUPAC4-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl-methylamino]butanoic acid
SMILESCC(C)C(NC(=O)N(C)CCCC(=O)O)C(N)=O
InChIInChI=1S/C11H21N3O4/c1-7(2)9(10(12)17)13-11(18)14(3)6-4-5-8(15)16/h7,9H,4-6H2,1-3H3,(H2,12,17)(H,13,18)(H,15,16)
InChIKeyWVSPMUJSXYOPJL-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.00
Rot. Bonds7

About 4-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl-methylamino]butanoic acid

4-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl-methylamino]butanoic acid (PubChem CID 106346533) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl-methylamino]butanoic acid
PubChem CID106346533
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name4-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl-methylamino]butanoic acid
SMILESCC(C)C(NC(=O)N(C)CCCC(=O)O)C(N)=O
InChIInChI=1S/C11H21N3O4/c1-7(2)9(10(12)17)13-11(18)14(3)6-4-5-8(15)16/h7,9H,4-6H2,1-3H3,(H2,12,17)(H,13,18)(H,15,16)
InChIKeyWVSPMUJSXYOPJL-UHFFFAOYSA-N
XLogP0.00
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3,3-dimethylbutan-2-ylcarbamoyl(methyl)amino]butanoic acid
CID 104829242
4-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl-methylamino]butanoic acid
CID 61479113
5-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-oxopentanoic acid
CID 106344071
3-[(1-amino-1-oxopropan-2-yl)carbamoyl-methylamino]propanoic acid
CID 61202238
(2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 63701166
4-[methyl(2-methylpropylcarbamoyl)amino]butanoic acid
CID 43151937
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61198805
5-[[methyl(3-methylbutyl)carbamoyl]amino]hexanoic acid
CID 82848330
2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl-ethylamino]acetic acid
CID 106346590
(4R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-5-oxopentanoic acid
CID 166997811
4-[1-(4-fluorophenyl)propan-2-ylcarbamoyl-methylamino]butanoic acid
CID 62995451
(2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid
CID 61198161

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl-methylamino]butanoic acid?
The IUPAC name of 4-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl-methylamino]butanoic acid (CID 106346533) is 4-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl-methylamino]butanoic acid is CC(C)C(NC(=O)N(C)CCCC(=O)O)C(N)=O.
What is the InChIKey of 4-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl-methylamino]butanoic acid?
The InChIKey is WVSPMUJSXYOPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-7(2)9(10(12)17)13-11(18)14(3)6-4-5-8(15)16/h7,9H,4-6H2,1-3H3,(H2,12,17)(H,13,18)(H,15,16).
What are the key properties of 4-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl-methylamino]butanoic acid?
4-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl-methylamino]butanoic acid has a molecular weight of 259.31 g/mol, XLogP of 0.00, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 106346533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).