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

C14H28N2O3 — CID 65265326

IUPAC3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid
SMILESCCCCCCNC(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-6-7-8-9-10-15-12(19)16-14(4,5)13(2,3)11(17)18/h6-10H2,1-5H3,(H,17,18)(H2,15,16,19)
InChIKeyDCPVTBRBBUYARH-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.76
Rot. Bonds8

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

3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid (PubChem CID 65265326) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid
PubChem CID65265326
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid
SMILESCCCCCCNC(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-6-7-8-9-10-15-12(19)16-14(4,5)13(2,3)11(17)18/h6-10H2,1-5H3,(H,17,18)(H2,15,16,19)
InChIKeyDCPVTBRBBUYARH-UHFFFAOYSA-N
XLogP2.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.76
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-methyl-2-(pentylcarbamoylamino)propanoic acid
CID 18070358
1-tert-butyl-3-hexylurea
CID 115571487
2-methyl-2-(nonylcarbamoylamino)butanoic acid
CID 43129072
2-(decylcarbamoylamino)-2-methylbutanoic acid
CID 63481197
2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004455
3-[(4-ethoxy-4-oxobutyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65265130
3-[2-(diethylamino)ethylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65265934
3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266295
1-decyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
CID 71672034
3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid
CID 115428854
1-butyl-3-octylurea
CID 17269600
2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid
CID 115428270

Frequently Asked Questions

What is the IUPAC name of 3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid (CID 65265326) is 3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid is CCCCCCNC(=O)NC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
The InChIKey is DCPVTBRBBUYARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-6-7-8-9-10-15-12(19)16-14(4,5)13(2,3)11(17)18/h6-10H2,1-5H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid has a molecular weight of 272.39 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65265326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).