4-[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-4-oxobutanoic acid

C16H31NO4 — CID 123568368

IUPAC4-[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-4-oxobutanoic acid
SMILESCCC(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)O
InChIInChI=1S/C16H31NO4/c1-6-15(2,3)10-12-21-16(4,5)9-11-17-13(18)7-8-14(19)20/h6-12H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyAWNNGJFQIORSID-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.98
Rot. Bonds11

About 4-[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-4-oxobutanoic acid

4-[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-4-oxobutanoic acid (PubChem CID 123568368) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-4-oxobutanoic acid
PubChem CID123568368
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name4-[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-4-oxobutanoic acid
SMILESCCC(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)O
InChIInChI=1S/C16H31NO4/c1-6-15(2,3)10-12-21-16(4,5)9-11-17-13(18)7-8-14(19)20/h6-12H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyAWNNGJFQIORSID-UHFFFAOYSA-N
XLogP2.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-4-oxobutanoic acid (CID 123568368) is 4-[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-4-oxobutanoic acid is CCC(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)O.
What is the InChIKey of 4-[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-4-oxobutanoic acid?
The InChIKey is AWNNGJFQIORSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-6-15(2,3)10-12-21-16(4,5)9-11-17-13(18)7-8-14(19)20/h6-12H2,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 4-[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-4-oxobutanoic acid?
4-[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-4-oxobutanoic acid has a molecular weight of 301.43 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,3-dimethylpentoxy)-3-methylbutyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 123568368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).