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

C12H16N2O3 — CID 81407204

IUPAC5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
SMILESC[C@H](NC(=O)CCCC(=O)O)c1cccnc1
InChIInChI=1S/C12H16N2O3/c1-9(10-4-3-7-13-8-10)14-11(15)5-2-6-12(16)17/h3-4,7-9H,2,5-6H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyCOEVLBACQQCECG-VIFPVBQESA-N
MW236.27 g/mol
LogP1.51
Rot. Bonds6

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

5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid (PubChem CID 81407204) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
PubChem CID81407204
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
SMILESC[C@H](NC(=O)CCCC(=O)O)c1cccnc1
InChIInChI=1S/C12H16N2O3/c1-9(10-4-3-7-13-8-10)14-11(15)5-2-6-12(16)17/h3-4,7-9H,2,5-6H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyCOEVLBACQQCECG-VIFPVBQESA-N
XLogP1.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-oxo-6-phenyl-N-[(1R)-1-pyridin-3-ylethyl]hexanamide
CID 94172677
6-oxo-6-phenyl-N-(1-pyridin-3-ylethyl)hexanamide
CID 51085829
6-amino-N-(1-pyridin-3-ylethyl)hexanamide
CID 43523747
N-(1-pyridin-3-ylethyl)-3-sulfanylpropanamide
CID 107022769
7-amino-N-(1-pyridin-3-ylethyl)heptanamide;hydrochloride
CID 119998836
6-[[(1S)-1-pyridin-3-ylethyl]amino]hexanoic acid
CID 81405026
3-[[(1S)-1-pyridin-3-ylethyl]amino]propanoic acid
CID 81404422
2-[2-oxo-2-(1-pyridin-3-ylethylamino)ethoxy]acetic acid
CID 61328794
4-(4-methoxyphenoxy)-N-(1-pyridin-3-ylethyl)butanamide
CID 51193160
3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
CID 81407118
4-(2-chlorophenoxy)-N-(1-pyridin-3-ylethyl)butanamide
CID 49372898
4-(2-chlorophenoxy)-N-[(1S)-1-pyridin-3-ylethyl]butanamide
CID 94359742

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid?
The IUPAC name of 5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid (CID 81407204) is 5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid?
The canonical SMILES for 5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid is C[C@H](NC(=O)CCCC(=O)O)c1cccnc1.
What is the InChIKey of 5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid?
The InChIKey is COEVLBACQQCECG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9(10-4-3-7-13-8-10)14-11(15)5-2-6-12(16)17/h3-4,7-9H,2,5-6H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of 5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid?
5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid is sourced from PubChem (CID 81407204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).