2-[2-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid

C13H23NO5 — CID 82329385

IUPAC2-[2-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid
SMILESCC(=O)C(C)N(CC(C)C(=O)O)C(C(=O)O)C(C)C
InChIInChI=1S/C13H23NO5/c1-7(2)11(13(18)19)14(9(4)10(5)15)6-8(3)12(16)17/h7-9,11H,6H2,1-5H3,(H,16,17)(H,18,19)
InChIKeyMAQSYNOLFWSZQA-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.10
Rot. Bonds8

About 2-[2-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid

2-[2-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid (PubChem CID 82329385) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[2-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid
PubChem CID82329385
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name2-[2-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid
SMILESCC(=O)C(C)N(CC(C)C(=O)O)C(C(=O)O)C(C)C
InChIInChI=1S/C13H23NO5/c1-7(2)11(13(18)19)14(9(4)10(5)15)6-8(3)12(16)17/h7-9,11H,6H2,1-5H3,(H,16,17)(H,18,19)
InChIKeyMAQSYNOLFWSZQA-UHFFFAOYSA-N
XLogP1.10
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid (CID 82329385) is 2-[2-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid is CC(=O)C(C)N(CC(C)C(=O)O)C(C(=O)O)C(C)C.
What is the InChIKey of 2-[2-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid?
The InChIKey is MAQSYNOLFWSZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-7(2)11(13(18)19)14(9(4)10(5)15)6-8(3)12(16)17/h7-9,11H,6H2,1-5H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid?
2-[2-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid has a molecular weight of 273.33 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 82329385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).