3-methyl-5-(3-methylpentan-3-ylamino)-5-oxopentanoic acid

C12H23NO3 — CID 106328220

IUPAC3-methyl-5-(3-methylpentan-3-ylamino)-5-oxopentanoic acid
SMILESCCC(C)(CC)NC(=O)CC(C)CC(=O)O
InChIInChI=1S/C12H23NO3/c1-5-12(4,6-2)13-10(14)7-9(3)8-11(15)16/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyCPECWJRRACXEOU-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.18
Rot. Bonds7

About 3-methyl-5-(3-methylpentan-3-ylamino)-5-oxopentanoic acid

3-methyl-5-(3-methylpentan-3-ylamino)-5-oxopentanoic acid (PubChem CID 106328220) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-methyl-5-(3-methylpentan-3-ylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-5-(3-methylpentan-3-ylamino)-5-oxopentanoic acid
PubChem CID106328220
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-methyl-5-(3-methylpentan-3-ylamino)-5-oxopentanoic acid
SMILESCCC(C)(CC)NC(=O)CC(C)CC(=O)O
InChIInChI=1S/C12H23NO3/c1-5-12(4,6-2)13-10(14)7-9(3)8-11(15)16/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyCPECWJRRACXEOU-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(1-hydroxy-2-methylbutan-2-yl)amino]-3-methyl-5-oxopentanoic acid
CID 64549300
N-(1-hydroxy-2-methylbutan-2-yl)-3-methylpentanamide
CID 114875408
5-[(2-hydroxy-2-methylbutyl)amino]-3-methyl-5-oxopentanoic acid
CID 65108474
N-(1-hydroxy-2-methylbutan-2-yl)-3-methylbutanamide
CID 64556014
N-(1-chloro-3-methylpentan-3-yl)-3-methylpentanamide
CID 106168655
3-methyl-5-oxo-5-(pentan-3-ylamino)pentanoic acid
CID 62966244
2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 106330759
3-methyl-5-(2-methylbutylamino)-5-oxopentanoic acid
CID 62963901
2-methyl-2-(3-methylhexanoylamino)butanoic acid
CID 119199351
5-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 62964214
strontium;hydride;3-methylpentanedioic acid
CID 173490798
3-(ethylamino)-N-(1-hydroxy-2-methylbutan-2-yl)butanamide
CID 64550140

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-methylpentan-3-ylamino)-5-oxopentanoic acid?
The IUPAC name of 3-methyl-5-(3-methylpentan-3-ylamino)-5-oxopentanoic acid (CID 106328220) is 3-methyl-5-(3-methylpentan-3-ylamino)-5-oxopentanoic acid.
What is the SMILES notation for 3-methyl-5-(3-methylpentan-3-ylamino)-5-oxopentanoic acid?
The canonical SMILES for 3-methyl-5-(3-methylpentan-3-ylamino)-5-oxopentanoic acid is CCC(C)(CC)NC(=O)CC(C)CC(=O)O.
What is the InChIKey of 3-methyl-5-(3-methylpentan-3-ylamino)-5-oxopentanoic acid?
The InChIKey is CPECWJRRACXEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-12(4,6-2)13-10(14)7-9(3)8-11(15)16/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-5-(3-methylpentan-3-ylamino)-5-oxopentanoic acid?
3-methyl-5-(3-methylpentan-3-ylamino)-5-oxopentanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-methylpentan-3-ylamino)-5-oxopentanoic acid is sourced from PubChem (CID 106328220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).