3,3-dimethyl-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentanoic acid

C12H22N2O4 — CID 62933699

IUPAC3,3-dimethyl-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentanoic acid
SMILESCC(C)NC(=O)CNC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C12H22N2O4/c1-8(2)14-10(16)7-13-9(15)5-12(3,4)6-11(17)18/h8H,5-7H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyFWNJFWBNELNTOK-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.52
Rot. Bonds7

About 3,3-dimethyl-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentanoic acid

3,3-dimethyl-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentanoic acid (PubChem CID 62933699) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentanoic acid
PubChem CID62933699
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3,3-dimethyl-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentanoic acid
SMILESCC(C)NC(=O)CNC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C12H22N2O4/c1-8(2)14-10(16)7-13-9(15)5-12(3,4)6-11(17)18/h8H,5-7H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyFWNJFWBNELNTOK-UHFFFAOYSA-N
XLogP0.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 58727729
2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid
CID 119225652
3,3-dimethyl-5-(3-methylbutan-2-ylamino)-5-oxopentanoic acid
CID 62934378
3,3-dimethyl-5-(2-methylbutylamino)-5-oxopentanoic acid
CID 62934606
6-oxo-6-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexanoic acid
CID 43567860
5-[(2-hydroxy-4-methylpentyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 107151222
3,3-dimethyl-N-propan-2-ylpentanamide
CID 89006014
5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933397
5-(cyclobutylmethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933861
2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoic acid
CID 61339960
5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81355516
5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81353966

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentanoic acid (CID 62933699) is 3,3-dimethyl-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentanoic acid is CC(C)NC(=O)CNC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentanoic acid?
The InChIKey is FWNJFWBNELNTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8(2)14-10(16)7-13-9(15)5-12(3,4)6-11(17)18/h8H,5-7H2,1-4H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 3,3-dimethyl-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentanoic acid?
3,3-dimethyl-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentanoic acid is sourced from PubChem (CID 62933699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).