4-(butylcarbamoylamino)-4-methylpentanoic acid

C11H22N2O3 — CID 62043520

IUPAC4-(butylcarbamoylamino)-4-methylpentanoic acid
SMILESCCCCNC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C11H22N2O3/c1-4-5-8-12-10(16)13-11(2,3)7-6-9(14)15/h4-8H2,1-3H3,(H,14,15)(H2,12,13,16)
InChIKeyNXPIBLHJAJPGMV-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.73
Rot. Bonds7

About 4-(butylcarbamoylamino)-4-methylpentanoic acid

4-(butylcarbamoylamino)-4-methylpentanoic acid (PubChem CID 62043520) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-(butylcarbamoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(butylcarbamoylamino)-4-methylpentanoic acid
PubChem CID62043520
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name4-(butylcarbamoylamino)-4-methylpentanoic acid
SMILESCCCCNC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C11H22N2O3/c1-4-5-8-12-10(16)13-11(2,3)7-6-9(14)15/h4-8H2,1-3H3,(H,14,15)(H2,12,13,16)
InChIKeyNXPIBLHJAJPGMV-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 4-(butylcarbamoylamino)-4-methylpentanoic acid?
The IUPAC name of 4-(butylcarbamoylamino)-4-methylpentanoic acid (CID 62043520) is 4-(butylcarbamoylamino)-4-methylpentanoic acid.
What is the SMILES notation for 4-(butylcarbamoylamino)-4-methylpentanoic acid?
The canonical SMILES for 4-(butylcarbamoylamino)-4-methylpentanoic acid is CCCCNC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-(butylcarbamoylamino)-4-methylpentanoic acid?
The InChIKey is NXPIBLHJAJPGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-4-5-8-12-10(16)13-11(2,3)7-6-9(14)15/h4-8H2,1-3H3,(H,14,15)(H2,12,13,16).
What are the key properties of 4-(butylcarbamoylamino)-4-methylpentanoic acid?
4-(butylcarbamoylamino)-4-methylpentanoic acid has a molecular weight of 230.31 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylcarbamoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 62043520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).