3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid

C13H18N2O3 — CID 81399842

IUPAC3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid
SMILESCC(CC(=O)O)CC(=O)N[C@@H](C)c1ccccn1
InChIInChI=1S/C13H18N2O3/c1-9(8-13(17)18)7-12(16)15-10(2)11-5-3-4-6-14-11/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)(H,17,18)/t9?,10-/m0/s1
InChIKeyYNPGNPWIYVDXHS-AXDSSHIGSA-N
MW250.30 g/mol
LogP1.76
Rot. Bonds6

About 3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid

3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid (PubChem CID 81399842) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid
PubChem CID81399842
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid
SMILESCC(CC(=O)O)CC(=O)N[C@@H](C)c1ccccn1
InChIInChI=1S/C13H18N2O3/c1-9(8-13(17)18)7-12(16)15-10(2)11-5-3-4-6-14-11/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)(H,17,18)/t9?,10-/m0/s1
InChIKeyYNPGNPWIYVDXHS-AXDSSHIGSA-N
XLogP1.76
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

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Related Compounds

4-oxo-4-(1-pyridin-2-ylethylamino)butanoic acid
CID 43529024
3-amino-N-(1-pyridin-2-ylethyl)butanamide;dihydrochloride
CID 119830348
N-[(1R)-1-pyridin-2-ylethyl]propanamide
CID 59509331
2-bromo-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 81401514
2-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]sulfanylacetic acid
CID 104570205
2-(2-hydroxyphenyl)-N-(1-pyridin-2-ylethyl)acetamide
CID 78990806
2-(propan-2-ylamino)-N-[(1R)-1-pyridin-2-ylethyl]acetamide
CID 81407440
4-amino-3-methoxy-N-[(1S)-1-pyridin-2-ylethyl]butanamide
CID 103156393
2-methoxy-N-[(1R)-1-pyridin-2-ylethyl]acetamide
CID 81407538
2-(tert-butylamino)-N-[(1R)-1-pyridin-2-ylethyl]acetamide
CID 81406863
4-amino-N-(1-pyridin-2-ylethyl)pentanamide;dihydrochloride
CID 120564208
2-(4-methylphenyl)-N-[(1R)-1-pyridin-2-ylethyl]acetamide
CID 25337547

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid (CID 81399842) is 3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid is CC(CC(=O)O)CC(=O)N[C@@H](C)c1ccccn1.
What is the InChIKey of 3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid?
The InChIKey is YNPGNPWIYVDXHS-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(8-13(17)18)7-12(16)15-10(2)11-5-3-4-6-14-11/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)(H,17,18)/t9?,10-/m0/s1.
What are the key properties of 3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid?
3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid is sourced from PubChem (CID 81399842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).