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

C12H21NO5 — CID 82329397

IUPAC2-[2-carboxypropyl(3-oxobutan-2-yl)amino]butanoic acid
SMILESCCC(C(=O)O)N(CC(C)C(=O)O)C(C)C(C)=O
InChIInChI=1S/C12H21NO5/c1-5-10(12(17)18)13(8(3)9(4)14)6-7(2)11(15)16/h7-8,10H,5-6H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyRQUMXIRWLGQKKX-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.85
Rot. Bonds8

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

2-[2-carboxypropyl(3-oxobutan-2-yl)amino]butanoic acid (PubChem CID 82329397) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[2-carboxypropyl(3-oxobutan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-[2-carboxypropyl(3-oxobutan-2-yl)amino]butanoic acid
PubChem CID82329397
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-[2-carboxypropyl(3-oxobutan-2-yl)amino]butanoic acid
SMILESCCC(C(=O)O)N(CC(C)C(=O)O)C(C)C(C)=O
InChIInChI=1S/C12H21NO5/c1-5-10(12(17)18)13(8(3)9(4)14)6-7(2)11(15)16/h7-8,10H,5-6H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyRQUMXIRWLGQKKX-UHFFFAOYSA-N
XLogP0.85
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid
CID 82329385
2-[2-carboxypropyl(2-methylpropanoyl)amino]butanoic acid
CID 82323705
2-[2-carboxypropyl(2-ethylbutanoyl)amino]butanoic acid
CID 82323920
2-[1-(dimethylamino)propan-2-yl-ethylamino]butanoic acid
CID 103189748
3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid
CID 82329356
3-[butan-2-yl(ethyl)amino]butan-2-one
CID 43795933
2-[2-carboxypropyl(pentanoyl)amino]butanoic acid
CID 82323586
2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329403
2-[2-carboxypropyl(cyclopropanecarbonyl)amino]butanoic acid
CID 82324036
3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid
CID 82329391
2-[2-carboxyethyl(propan-2-yl)amino]butanoic acid
CID 82328618
2-[methyl(propan-2-yl)amino]butanoic acid
CID 43808956

Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxypropyl(3-oxobutan-2-yl)amino]butanoic acid?
The IUPAC name of 2-[2-carboxypropyl(3-oxobutan-2-yl)amino]butanoic acid (CID 82329397) is 2-[2-carboxypropyl(3-oxobutan-2-yl)amino]butanoic acid.
What is the SMILES notation for 2-[2-carboxypropyl(3-oxobutan-2-yl)amino]butanoic acid?
The canonical SMILES for 2-[2-carboxypropyl(3-oxobutan-2-yl)amino]butanoic acid is CCC(C(=O)O)N(CC(C)C(=O)O)C(C)C(C)=O.
What is the InChIKey of 2-[2-carboxypropyl(3-oxobutan-2-yl)amino]butanoic acid?
The InChIKey is RQUMXIRWLGQKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-10(12(17)18)13(8(3)9(4)14)6-7(2)11(15)16/h7-8,10H,5-6H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-carboxypropyl(3-oxobutan-2-yl)amino]butanoic acid?
2-[2-carboxypropyl(3-oxobutan-2-yl)amino]butanoic acid has a molecular weight of 259.30 g/mol, XLogP of 0.85, 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]butanoic acid is sourced from PubChem (CID 82329397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).