2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid

C16H32N2O3 — CID 106020545

IUPAC2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid
SMILESCCCCC(CCC)NC(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C16H32N2O3/c1-7-9-11-12(10-8-2)17-14(21)18-16(5,6)15(3,4)13(19)20/h12H,7-11H2,1-6H3,(H,19,20)(H2,17,18,21)
InChIKeyGRQOODHACKCAAS-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.53
Rot. Bonds9

About 2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid

2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid (PubChem CID 106020545) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid
PubChem CID106020545
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid
SMILESCCCCC(CCC)NC(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C16H32N2O3/c1-7-9-11-12(10-8-2)17-14(21)18-16(5,6)15(3,4)13(19)20/h12H,7-11H2,1-6H3,(H,19,20)(H2,17,18,21)
InChIKeyGRQOODHACKCAAS-UHFFFAOYSA-N
XLogP3.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid
CID 106019803
3-(octan-4-ylcarbamoylamino)pentanoic acid
CID 106020637
2,2,3-trimethyl-3-(propan-2-ylcarbamoylamino)butanoic acid
CID 65266300
3-(3-ethylpentan-2-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65265715
3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid
CID 106021463
3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65265326
2,2,3-trimethyl-3-(2-methylpentanoylamino)butanoic acid
CID 65261594
3-(octan-4-ylcarbamoylamino)propanoic acid
CID 106020663
3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid
CID 113364264
(2R)-2-amino-N-octan-4-ylpentanamide
CID 103797903
3-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65264235
2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid
CID 106021991

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid (CID 106020545) is 2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid is CCCCC(CCC)NC(=O)NC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid?
The InChIKey is GRQOODHACKCAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-7-9-11-12(10-8-2)17-14(21)18-16(5,6)15(3,4)13(19)20/h12H,7-11H2,1-6H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid?
2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid has a molecular weight of 300.44 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-(octan-4-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 106020545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).