3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid

C14H20N2O3 — CID 81407118

IUPAC3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
SMILESC[C@H](NC(=O)CC(C)(C)CC(=O)O)c1cccnc1
InChIInChI=1S/C14H20N2O3/c1-10(11-5-4-6-15-9-11)16-12(17)7-14(2,3)8-13(18)19/h4-6,9-10H,7-8H2,1-3H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyKPUKJIQIIIIDDP-JTQLQIEISA-N
MW264.32 g/mol
LogP2.15
Rot. Bonds6

About 3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid

3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid (PubChem CID 81407118) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
PubChem CID81407118
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
SMILESC[C@H](NC(=O)CC(C)(C)CC(=O)O)c1cccnc1
InChIInChI=1S/C14H20N2O3/c1-10(11-5-4-6-15-9-11)16-12(17)7-14(2,3)8-13(18)19/h4-6,9-10H,7-8H2,1-3H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyKPUKJIQIIIIDDP-JTQLQIEISA-N
XLogP2.15
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid
CID 81407790
ethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
CID 124737622
5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
CID 81407204
2-[2-oxo-2-(1-pyridin-3-ylethylamino)ethoxy]acetic acid
CID 61328794
5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 61058990
5-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81372143
2,2-dimethyl-N-(1-pyridin-3-ylethyl)propanamide
CID 60717480
N-(1-pyridin-3-ylethyl)-3-sulfanylpropanamide
CID 107022769
5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81353966
5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81355516
3,3-dimethyl-5-oxo-5-[1-(3-pyrazol-1-ylphenyl)ethylamino]pentanoic acid
CID 119139749
2-cyano-N-(1-pyridin-3-ylethyl)acetamide
CID 43523765

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid (CID 81407118) is 3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid is C[C@H](NC(=O)CC(C)(C)CC(=O)O)c1cccnc1.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid?
The InChIKey is KPUKJIQIIIIDDP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(11-5-4-6-15-9-11)16-12(17)7-14(2,3)8-13(18)19/h4-6,9-10H,7-8H2,1-3H3,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of 3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid?
3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid is sourced from PubChem (CID 81407118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).