4-[[butyl(methyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid

C11H22N2O4 — CID 66000804

IUPAC4-[[butyl(methyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCCCCN(C)C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C11H22N2O4/c1-4-5-6-13(3)10(16)12-8-11(2,17)7-9(14)15/h17H,4-8H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyCCSNQOHFCQZTAB-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.65
Rot. Bonds7

About 4-[[butyl(methyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid

4-[[butyl(methyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66000804) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[[butyl(methyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[butyl(methyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66000804
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name4-[[butyl(methyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCCCCN(C)C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C11H22N2O4/c1-4-5-6-13(3)10(16)12-8-11(2,17)7-9(14)15/h17H,4-8H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyCCSNQOHFCQZTAB-UHFFFAOYSA-N
XLogP0.65
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(dipropylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66001198
4-(dimethylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002994
3-hydroxy-4-[[2-hydroxypropyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 66002629
2-[[butyl(methyl)carbamoyl]amino]acetic acid
CID 28507820
2-hydroxy-2-methyl-3-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 66175927
4-[[cyclopropyl(propyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66001609
3-hydroxy-3-methyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid
CID 66002435
3-hydroxy-3-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
CID 106917289
3-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66176598
3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 66166113
4-[[2-hydroxyethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 175236529
4-[[butan-2-yl(ethyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66002009

Frequently Asked Questions

What is the IUPAC name of 4-[[butyl(methyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[[butyl(methyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid (CID 66000804) is 4-[[butyl(methyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[[butyl(methyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[[butyl(methyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid is CCCCN(C)C(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 4-[[butyl(methyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is CCSNQOHFCQZTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-4-5-6-13(3)10(16)12-8-11(2,17)7-9(14)15/h17H,4-8H2,1-3H3,(H,12,16)(H,14,15).
What are the key properties of 4-[[butyl(methyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid?
4-[[butyl(methyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl(methyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66000804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).