3-[4-(2,2-dimethylpropanoylamino)butanoylamino]-4-methoxy-3-methylbutanoic acid

C15H28N2O5 — CID 75445940

IUPAC3-[4-(2,2-dimethylpropanoylamino)butanoylamino]-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)CCCNC(=O)C(C)(C)C
InChIInChI=1S/C15H28N2O5/c1-14(2,3)13(21)16-8-6-7-11(18)17-15(4,10-22-5)9-12(19)20/h6-10H2,1-5H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyXZCNABAWIPRMDV-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.92
Rot. Bonds9

About 3-[4-(2,2-dimethylpropanoylamino)butanoylamino]-4-methoxy-3-methylbutanoic acid

3-[4-(2,2-dimethylpropanoylamino)butanoylamino]-4-methoxy-3-methylbutanoic acid (PubChem CID 75445940) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylpropanoylamino)butanoylamino]-4-methoxy-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-(2,2-dimethylpropanoylamino)butanoylamino]-4-methoxy-3-methylbutanoic acid
PubChem CID75445940
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Name3-[4-(2,2-dimethylpropanoylamino)butanoylamino]-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)CCCNC(=O)C(C)(C)C
InChIInChI=1S/C15H28N2O5/c1-14(2,3)13(21)16-8-6-7-11(18)17-15(4,10-22-5)9-12(19)20/h6-10H2,1-5H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyXZCNABAWIPRMDV-UHFFFAOYSA-N
XLogP0.92
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-[4-(2,2-dimethylpropanoylamino)butanoylamino]-4-methoxy-3-methylbutanoic acid?
The IUPAC name of 3-[4-(2,2-dimethylpropanoylamino)butanoylamino]-4-methoxy-3-methylbutanoic acid (CID 75445940) is 3-[4-(2,2-dimethylpropanoylamino)butanoylamino]-4-methoxy-3-methylbutanoic acid.
What is the SMILES notation for 3-[4-(2,2-dimethylpropanoylamino)butanoylamino]-4-methoxy-3-methylbutanoic acid?
The canonical SMILES for 3-[4-(2,2-dimethylpropanoylamino)butanoylamino]-4-methoxy-3-methylbutanoic acid is COCC(C)(CC(=O)O)NC(=O)CCCNC(=O)C(C)(C)C.
What is the InChIKey of 3-[4-(2,2-dimethylpropanoylamino)butanoylamino]-4-methoxy-3-methylbutanoic acid?
The InChIKey is XZCNABAWIPRMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-14(2,3)13(21)16-8-6-7-11(18)17-15(4,10-22-5)9-12(19)20/h6-10H2,1-5H3,(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 3-[4-(2,2-dimethylpropanoylamino)butanoylamino]-4-methoxy-3-methylbutanoic acid?
3-[4-(2,2-dimethylpropanoylamino)butanoylamino]-4-methoxy-3-methylbutanoic acid has a molecular weight of 316.40 g/mol, XLogP of 0.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylpropanoylamino)butanoylamino]-4-methoxy-3-methylbutanoic acid is sourced from PubChem (CID 75445940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).