2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid

C11H22N2O3 — CID 115428270

IUPAC2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid
SMILESCCCCCNC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-4-5-6-7-12-10(16)13-8-11(2,3)9(14)15/h4-8H2,1-3H3,(H,14,15)(H2,12,13,16)
InChIKeyPNFVHCPHWAFVTQ-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.59
Rot. Bonds7

About 2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid

2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid (PubChem CID 115428270) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid
PubChem CID115428270
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid
SMILESCCCCCNC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-4-5-6-7-12-10(16)13-8-11(2,3)9(14)15/h4-8H2,1-3H3,(H,14,15)(H2,12,13,16)
InChIKeyPNFVHCPHWAFVTQ-UHFFFAOYSA-N
XLogP1.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid
CID 115428854
2-methyl-2-(pentylcarbamoylamino)propanoic acid
CID 18070358
1-butyl-3-octylurea
CID 17269600
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
3-[2-(dimethylamino)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428255
1-propyl-3-tridecylurea
CID 10934987
2,2-dimethyl-3-(pentanoylamino)propanoic acid
CID 81367765
1-(6,6-dimethylheptyl)-3-pentylurea
CID 143912834
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea
CID 109379615
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
2-methyl-2-(nonylcarbamoylamino)butanoic acid
CID 43129072
2-(decylcarbamoylamino)-2-methylbutanoic acid
CID 63481197

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid (CID 115428270) is 2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid is CCCCCNC(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid?
The InChIKey is PNFVHCPHWAFVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-4-5-6-7-12-10(16)13-8-11(2,3)9(14)15/h4-8H2,1-3H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid?
2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid has a molecular weight of 230.31 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid is sourced from PubChem (CID 115428270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).