4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid

C13H26N2O4 — CID 66003041

IUPAC4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
SMILESCCC(CC)(CC)NC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C13H26N2O4/c1-5-13(6-2,7-3)15-11(18)14-9-12(4,19)8-10(16)17/h19H,5-9H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyJESMFAFEXXEWAO-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.48
Rot. Bonds8

About 4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid

4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid (PubChem CID 66003041) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
PubChem CID66003041
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
SMILESCCC(CC)(CC)NC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C13H26N2O4/c1-5-13(6-2,7-3)15-11(18)14-9-12(4,19)8-10(16)17/h19H,5-9H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyJESMFAFEXXEWAO-UHFFFAOYSA-N
XLogP1.48
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid
CID 66003379
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 66001000
4-[(2-amino-2-methylbutanoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 79811934
4-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66003778
3-hydroxy-3-methyl-4-(2-methylbutylcarbamoylamino)butanoic acid
CID 66003618
4-(hexan-2-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66001833
4-(dimethylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002994
3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid
CID 66001615
1-butyl-3-(3-ethylpentan-3-yl)urea
CID 115660913
4-[(2-ethylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001204
4-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 105419531
4-(dipropylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66001198

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid (CID 66003041) is 4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid is CCC(CC)(CC)NC(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid?
The InChIKey is JESMFAFEXXEWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-5-13(6-2,7-3)15-11(18)14-9-12(4,19)8-10(16)17/h19H,5-9H2,1-4H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid?
4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid has a molecular weight of 274.36 g/mol, XLogP of 1.48, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66003041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).