2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid

C13H18N2O3 — CID 81407790

IUPAC2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid
SMILESC[C@H](NC(=O)CC(C)(C)C(=O)O)c1cccnc1
InChIInChI=1S/C13H18N2O3/c1-9(10-5-4-6-14-8-10)15-11(16)7-13(2,3)12(17)18/h4-6,8-9H,7H2,1-3H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyNKOQCCISVRKXKI-VIFPVBQESA-N
MW250.30 g/mol
LogP1.76
Rot. Bonds5

About 2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid

2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid (PubChem CID 81407790) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid
PubChem CID81407790
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid
SMILESC[C@H](NC(=O)CC(C)(C)C(=O)O)c1cccnc1
InChIInChI=1S/C13H18N2O3/c1-9(10-5-4-6-14-8-10)15-11(16)7-13(2,3)12(17)18/h4-6,8-9H,7H2,1-3H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyNKOQCCISVRKXKI-VIFPVBQESA-N
XLogP1.76
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid with MolForge

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Related Compounds

3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
CID 81407118
ethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
CID 124737622
2,2-dimethyl-N-(1-pyridin-3-ylethyl)propanamide
CID 60717480
5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
CID 81407204
N-(1-pyridin-3-ylethyl)-3-sulfanylpropanamide
CID 107022769
2-[2-oxo-2-(1-pyridin-3-ylethylamino)ethoxy]acetic acid
CID 61328794
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 81369898
2-cyano-N-(1-pyridin-3-ylethyl)acetamide
CID 43523765
4-amino-2,2-dimethyl-4-pyridin-3-ylbutanoic acid
CID 116938534
2-(4-methylphenyl)-N-(1-pyridin-3-ylethyl)acetamide
CID 18163057
2-(butan-2-ylamino)-N-[(1S)-1-pyridin-3-ylethyl]acetamide
CID 81404467
2-(butan-2-ylamino)-N-(1-pyridin-3-ylethyl)acetamide
CID 60854286

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid (CID 81407790) is 2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid is C[C@H](NC(=O)CC(C)(C)C(=O)O)c1cccnc1.
What is the InChIKey of 2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid?
The InChIKey is NKOQCCISVRKXKI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(10-5-4-6-14-8-10)15-11(16)7-13(2,3)12(17)18/h4-6,8-9H,7H2,1-3H3,(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of 2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid?
2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid is sourced from PubChem (CID 81407790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).