4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid

C12H24N2O4 — CID 122022104

IUPAC4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid
SMILESCC(C)(C)CC(CO)NC(=O)NCCCC(=O)O
InChIInChI=1S/C12H24N2O4/c1-12(2,3)7-9(8-15)14-11(18)13-6-4-5-10(16)17/h9,15H,4-8H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeyIIHCADILFCSULC-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.95
Rot. Bonds7

About 4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid

4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid (PubChem CID 122022104) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid
PubChem CID122022104
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid
SMILESCC(C)(C)CC(CO)NC(=O)NCCCC(=O)O
InChIInChI=1S/C12H24N2O4/c1-12(2,3)7-9(8-15)14-11(18)13-6-4-5-10(16)17/h9,15H,4-8H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeyIIHCADILFCSULC-UHFFFAOYSA-N
XLogP0.95
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid
CID 106239160
4-[(2-hydroxy-4,4-dimethylpentyl)carbamoylamino]butanoic acid
CID 122023225
4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid
CID 122022670
6-[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-ylcarbamoylamino]hexanoic acid
CID 172549205
4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid
CID 107471722
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
1-butyl-3-(1-hydroxybutan-2-yl)urea
CID 43393019
4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143236
4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid
CID 106330626
4-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
CID 61186754
6-(octan-4-ylcarbamoylamino)hexanoic acid
CID 106020478

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid (CID 122022104) is 4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid is CC(C)(C)CC(CO)NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid?
The InChIKey is IIHCADILFCSULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-12(2,3)7-9(8-15)14-11(18)13-6-4-5-10(16)17/h9,15H,4-8H2,1-3H3,(H,16,17)(H2,13,14,18).
What are the key properties of 4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid?
4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid has a molecular weight of 260.33 g/mol, XLogP of 0.95, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-4,4-dimethylpentan-2-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122022104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).