3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid

C12H24N2O3 — CID 115428854

IUPAC3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid
SMILESCCCCCCNC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-4-5-6-7-8-13-11(17)14-9-12(2,3)10(15)16/h4-9H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyDBKCVVSLFYGPCW-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.98
Rot. Bonds8

About 3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid

3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid (PubChem CID 115428854) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid
PubChem CID115428854
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid
SMILESCCCCCCNC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-4-5-6-7-8-13-11(17)14-9-12(2,3)10(15)16/h4-9H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyDBKCVVSLFYGPCW-UHFFFAOYSA-N
XLogP1.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid
CID 115428270
2-methyl-2-(pentylcarbamoylamino)propanoic acid
CID 18070358
1-butyl-3-octylurea
CID 17269600
1-propyl-3-tridecylurea
CID 10934987
1-(6,6-dimethylheptyl)-3-pentylurea
CID 143912834
2-(decylcarbamoylamino)-2-methylbutanoic acid
CID 63481197
2-methyl-2-(nonylcarbamoylamino)butanoic acid
CID 43129072
3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65265326
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
2-(heptylcarbamoylamino)acetic acid
CID 43129060
1-tert-butyl-3-hexylurea
CID 115571487
3-[2-(dimethylamino)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428255

Frequently Asked Questions

What is the IUPAC name of 3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid (CID 115428854) is 3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid is CCCCCCNC(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid?
The InChIKey is DBKCVVSLFYGPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-4-5-6-7-8-13-11(17)14-9-12(2,3)10(15)16/h4-9H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid?
3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115428854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).