3,3-dimethyl-5-(2-methylbutylamino)-5-oxopentanoic acid

C12H23NO3 — CID 62934606

IUPAC3,3-dimethyl-5-(2-methylbutylamino)-5-oxopentanoic acid
SMILESCCC(C)CNC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C12H23NO3/c1-5-9(2)8-13-10(14)6-12(3,4)7-11(15)16/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyVHGDCVIWEHWMOM-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.04
Rot. Bonds7

About 3,3-dimethyl-5-(2-methylbutylamino)-5-oxopentanoic acid

3,3-dimethyl-5-(2-methylbutylamino)-5-oxopentanoic acid (PubChem CID 62934606) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3,3-dimethyl-5-(2-methylbutylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-(2-methylbutylamino)-5-oxopentanoic acid
PubChem CID62934606
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3,3-dimethyl-5-(2-methylbutylamino)-5-oxopentanoic acid
SMILESCCC(C)CNC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C12H23NO3/c1-5-9(2)8-13-10(14)6-12(3,4)7-11(15)16/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyVHGDCVIWEHWMOM-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(2-hydroxy-4-methylpentyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 107151222
5-(2-ethylhexylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 55155767
3-methyl-5-(2-methylbutylamino)-5-oxopentanoic acid
CID 62963901
3,3-dimethyl-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentanoic acid
CID 62933699
3-hydroxy-3-methyl-4-(2-methylbutylcarbamoylamino)butanoic acid
CID 66003618
3,3-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 58727729
ethane;N-(2-methylbutyl)propanamide
CID 177054062
[(2S)-2-methylbutyl]carbamic acid
CID 147069594
5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933397
3,3-dimethyl-5-(3-methylbutan-2-ylamino)-5-oxopentanoic acid
CID 62934378
5-[[(2S)-1-hydroxybutan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 107214897
5-(2,3-dimethylbutylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 64599578

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(2-methylbutylamino)-5-oxopentanoic acid?
The IUPAC name of 3,3-dimethyl-5-(2-methylbutylamino)-5-oxopentanoic acid (CID 62934606) is 3,3-dimethyl-5-(2-methylbutylamino)-5-oxopentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-(2-methylbutylamino)-5-oxopentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-(2-methylbutylamino)-5-oxopentanoic acid is CCC(C)CNC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-5-(2-methylbutylamino)-5-oxopentanoic acid?
The InChIKey is VHGDCVIWEHWMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-9(2)8-13-10(14)6-12(3,4)7-11(15)16/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 3,3-dimethyl-5-(2-methylbutylamino)-5-oxopentanoic acid?
3,3-dimethyl-5-(2-methylbutylamino)-5-oxopentanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(2-methylbutylamino)-5-oxopentanoic acid is sourced from PubChem (CID 62934606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).