(2S)-2,6-diamino-7-oxo-7-pyridin-3-ylheptanoic acid

C12H17N3O3 — CID 20639749

IUPAC(2S)-2,6-diamino-7-oxo-7-pyridin-3-ylheptanoic acid
SMILESNC(CCC[C@H](N)C(=O)O)C(=O)c1cccnc1
InChIInChI=1S/C12H17N3O3/c13-9(4-1-5-10(14)12(17)18)11(16)8-3-2-6-15-7-8/h2-3,6-7,9-10H,1,4-5,13-14H2,(H,17,18)/t9?,10-/m0/s1
InChIKeyQXHHGFRDEWBOSH-AXDSSHIGSA-N
MW251.29 g/mol
LogP0.17
Rot. Bonds7

About (2S)-2,6-diamino-7-oxo-7-pyridin-3-ylheptanoic acid

(2S)-2,6-diamino-7-oxo-7-pyridin-3-ylheptanoic acid (PubChem CID 20639749) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S)-2,6-diamino-7-oxo-7-pyridin-3-ylheptanoic acid.

Molecular Properties

Compound Name(2S)-2,6-diamino-7-oxo-7-pyridin-3-ylheptanoic acid
PubChem CID20639749
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2S)-2,6-diamino-7-oxo-7-pyridin-3-ylheptanoic acid
SMILESNC(CCC[C@H](N)C(=O)O)C(=O)c1cccnc1
InChIInChI=1S/C12H17N3O3/c13-9(4-1-5-10(14)12(17)18)11(16)8-3-2-6-15-7-8/h2-3,6-7,9-10H,1,4-5,13-14H2,(H,17,18)/t9?,10-/m0/s1
InChIKeyQXHHGFRDEWBOSH-AXDSSHIGSA-N
XLogP0.17
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-7-oxo-7-pyridin-3-ylheptanoic acid?
The IUPAC name of (2S)-2,6-diamino-7-oxo-7-pyridin-3-ylheptanoic acid (CID 20639749) is (2S)-2,6-diamino-7-oxo-7-pyridin-3-ylheptanoic acid.
What is the SMILES notation for (2S)-2,6-diamino-7-oxo-7-pyridin-3-ylheptanoic acid?
The canonical SMILES for (2S)-2,6-diamino-7-oxo-7-pyridin-3-ylheptanoic acid is NC(CCC[C@H](N)C(=O)O)C(=O)c1cccnc1.
What is the InChIKey of (2S)-2,6-diamino-7-oxo-7-pyridin-3-ylheptanoic acid?
The InChIKey is QXHHGFRDEWBOSH-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H17N3O3/c13-9(4-1-5-10(14)12(17)18)11(16)8-3-2-6-15-7-8/h2-3,6-7,9-10H,1,4-5,13-14H2,(H,17,18)/t9?,10-/m0/s1.
What are the key properties of (2S)-2,6-diamino-7-oxo-7-pyridin-3-ylheptanoic acid?
(2S)-2,6-diamino-7-oxo-7-pyridin-3-ylheptanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-7-oxo-7-pyridin-3-ylheptanoic acid is sourced from PubChem (CID 20639749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).