(2S)-2,6-bis[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid

C18H20N4O6 — CID 122661848

IUPAC(2S)-2,6-bis[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid
SMILESO=C(NCCCC[C@H](NC(=O)c1ccc[nH]c1=O)C(=O)O)c1ccc[nH]c1=O
InChIInChI=1S/C18H20N4O6/c23-14(11-5-3-9-20-15(11)24)19-8-2-1-7-13(18(27)28)22-17(26)12-6-4-10-21-16(12)25/h3-6,9-10,13H,1-2,7-8H2,(H,19,23)(H,20,24)(H,21,25)(H,22,26)(H,27,28)/t13-/m0/s1
InChIKeyWRJPLXGCOXSOEY-ZDUSSCGKSA-N
MW388.38 g/mol
LogP-0.15
Rot. Bonds9

About (2S)-2,6-bis[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid

(2S)-2,6-bis[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid (PubChem CID 122661848) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is (2S)-2,6-bis[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-bis[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid
PubChem CID122661848
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC Name(2S)-2,6-bis[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid
SMILESO=C(NCCCC[C@H](NC(=O)c1ccc[nH]c1=O)C(=O)O)c1ccc[nH]c1=O
InChIInChI=1S/C18H20N4O6/c23-14(11-5-3-9-20-15(11)24)19-8-2-1-7-13(18(27)28)22-17(26)12-6-4-10-21-16(12)25/h3-6,9-10,13H,1-2,7-8H2,(H,19,23)(H,20,24)(H,21,25)(H,22,26)(H,27,28)/t13-/m0/s1
InChIKeyWRJPLXGCOXSOEY-ZDUSSCGKSA-N
XLogP-0.15
TPSA161.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2,6-bis[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid (CID 122661848) is (2S)-2,6-bis[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2,6-bis[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2,6-bis[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid is O=C(NCCCC[C@H](NC(=O)c1ccc[nH]c1=O)C(=O)O)c1ccc[nH]c1=O.
What is the InChIKey of (2S)-2,6-bis[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid?
The InChIKey is WRJPLXGCOXSOEY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N4O6/c23-14(11-5-3-9-20-15(11)24)19-8-2-1-7-13(18(27)28)22-17(26)12-6-4-10-21-16(12)25/h3-6,9-10,13H,1-2,7-8H2,(H,19,23)(H,20,24)(H,21,25)(H,22,26)(H,27,28)/t13-/m0/s1.
What are the key properties of (2S)-2,6-bis[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid?
(2S)-2,6-bis[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid has a molecular weight of 388.38 g/mol, XLogP of -0.15, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-bis[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 122661848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).