3-(butan-2-ylamino)-4-oxopentanoic acid

C9H17NO3 — CID 82322638

IUPAC3-(butan-2-ylamino)-4-oxopentanoic acid
SMILESCCC(C)NC(CC(=O)O)C(C)=O
InChIInChI=1S/C9H17NO3/c1-4-6(2)10-8(7(3)11)5-9(12)13/h6,8,10H,4-5H2,1-3H3,(H,12,13)
InChIKeyDOJGZIFKRQGLLK-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.81
Rot. Bonds6

About 3-(butan-2-ylamino)-4-oxopentanoic acid

3-(butan-2-ylamino)-4-oxopentanoic acid (PubChem CID 82322638) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-4-oxopentanoic acid.

Molecular Properties

Compound Name3-(butan-2-ylamino)-4-oxopentanoic acid
PubChem CID82322638
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-(butan-2-ylamino)-4-oxopentanoic acid
SMILESCCC(C)NC(CC(=O)O)C(C)=O
InChIInChI=1S/C9H17NO3/c1-4-6(2)10-8(7(3)11)5-9(12)13/h6,8,10H,4-5H2,1-3H3,(H,12,13)
InChIKeyDOJGZIFKRQGLLK-UHFFFAOYSA-N
XLogP0.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Methylaminolevulinic acid
CID 18730697
(3S)-3-(methylamino)-4-oxopentanoic acid
CID 53897766
Hexylaminolavulinsaure
CID 87127464
Methylaminooxopentansaure
CID 87194656
5-Fluoro-3-(methylamino)-4-oxopentanoic acid
CID 21137008
CID 166600374
CID 166600374
5-Fluoro-3-(1-methoxyethylamino)-4-oxopentanoic acid
CID 142088460
(2R)-2-(methylamino)-4-oxopentanoic acid
CID 10975615
3-(Butylamino)pentanoic acid
CID 17802837
3-(Methylamino)-4-oxopentanoic acid
CID 18722032
Potassium 3-(methylamino)-4-oxopentanoate
CID 21339511
3-(Methylamino)-5-[methyl(pentyl)amino]-4-oxopentanoic acid
CID 22969760

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)-4-oxopentanoic acid?
The IUPAC name of 3-(butan-2-ylamino)-4-oxopentanoic acid (CID 82322638) is 3-(butan-2-ylamino)-4-oxopentanoic acid.
What is the SMILES notation for 3-(butan-2-ylamino)-4-oxopentanoic acid?
The canonical SMILES for 3-(butan-2-ylamino)-4-oxopentanoic acid is CCC(C)NC(CC(=O)O)C(C)=O.
What is the InChIKey of 3-(butan-2-ylamino)-4-oxopentanoic acid?
The InChIKey is DOJGZIFKRQGLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-6(2)10-8(7(3)11)5-9(12)13/h6,8,10H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 3-(butan-2-ylamino)-4-oxopentanoic acid?
3-(butan-2-ylamino)-4-oxopentanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)-4-oxopentanoic acid is sourced from PubChem (CID 82322638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).