4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid

C13H27N3O4 — CID 107839083

IUPAC4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid
SMILESCC(C)CC(CN(C)C)NC(=O)NCCC(O)C(=O)O
InChIInChI=1S/C13H27N3O4/c1-9(2)7-10(8-16(3)4)15-13(20)14-6-5-11(17)12(18)19/h9-11,17H,5-8H2,1-4H3,(H,18,19)(H2,14,15,20)
InChIKeyIHJPNOLEJGSJQU-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.10
Rot. Bonds9

About 4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid

4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid (PubChem CID 107839083) has the molecular formula C13H27N3O4 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid
PubChem CID107839083
Molecular FormulaC13H27N3O4
Molecular Weight289.38 g/mol
Exact Mass289.20
IUPAC Name4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid
SMILESCC(C)CC(CN(C)C)NC(=O)NCCC(O)C(=O)O
InChIInChI=1S/C13H27N3O4/c1-9(2)7-10(8-16(3)4)15-13(20)14-6-5-11(17)12(18)19/h9-11,17H,5-8H2,1-4H3,(H,18,19)(H2,14,15,20)
InChIKeyIHJPNOLEJGSJQU-UHFFFAOYSA-N
XLogP0.10
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
CID 107837790
(2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910085
4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841000
(2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid
CID 107840286
4-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 5203078
4-(but-3-en-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841105
[1-(dimethylamino)-4-methylpentan-2-yl]urea
CID 61059405
2-hydroxy-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 107838991
1-cyclopropyl-3-[1-(dimethylamino)-4-methylpentan-2-yl]urea
CID 55769941
1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea
CID 87000345
(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
CID 107837964
4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 114007416

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid (CID 107839083) is 4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid is CC(C)CC(CN(C)C)NC(=O)NCCC(O)C(=O)O.
What is the InChIKey of 4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is IHJPNOLEJGSJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O4/c1-9(2)7-10(8-16(3)4)15-13(20)14-6-5-11(17)12(18)19/h9-11,17H,5-8H2,1-4H3,(H,18,19)(H2,14,15,20).
What are the key properties of 4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid?
4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid has a molecular weight of 289.38 g/mol, XLogP of 0.10, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107839083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).