3-methyl-4-(pentylcarbamoylamino)butanoic acid

C11H22N2O3 — CID 81073548

IUPAC3-methyl-4-(pentylcarbamoylamino)butanoic acid
SMILESCCCCCNC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C11H22N2O3/c1-3-4-5-6-12-11(16)13-8-9(2)7-10(14)15/h9H,3-8H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyIBUTXSKNTBXUPL-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.59
Rot. Bonds8

About 3-methyl-4-(pentylcarbamoylamino)butanoic acid

3-methyl-4-(pentylcarbamoylamino)butanoic acid (PubChem CID 81073548) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-methyl-4-(pentylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(pentylcarbamoylamino)butanoic acid
PubChem CID81073548
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name3-methyl-4-(pentylcarbamoylamino)butanoic acid
SMILESCCCCCNC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C11H22N2O3/c1-3-4-5-6-12-11(16)13-8-9(2)7-10(14)15/h9H,3-8H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyIBUTXSKNTBXUPL-UHFFFAOYSA-N
XLogP1.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
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'}

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Related Compounds

1-hexyl-3-(2-hydroxypropyl)urea
CID 137320550
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
4-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]-3-methylbutanoic acid
CID 81070939
1-butyl-3-octylurea
CID 17269600
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
CID 106340724
2-(heptylcarbamoylamino)acetic acid
CID 43129060
1-hexyl-3-propan-2-ylurea
CID 23264656
ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid
CID 145321345
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
1-propyl-3-tridecylurea
CID 10934987
1-(2-aminopropyl)-3-butylurea
CID 63733148

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(pentylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(pentylcarbamoylamino)butanoic acid (CID 81073548) is 3-methyl-4-(pentylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(pentylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(pentylcarbamoylamino)butanoic acid is CCCCCNC(=O)NCC(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-(pentylcarbamoylamino)butanoic acid?
The InChIKey is IBUTXSKNTBXUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-3-4-5-6-12-11(16)13-8-9(2)7-10(14)15/h9H,3-8H2,1-2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-methyl-4-(pentylcarbamoylamino)butanoic acid?
3-methyl-4-(pentylcarbamoylamino)butanoic acid has a molecular weight of 230.31 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(pentylcarbamoylamino)butanoic acid is sourced from PubChem (CID 81073548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).