6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid

C13H17N3O4 — CID 43447383

IUPAC6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid
SMILESO=C(O)CCCCC(=O)NC(=O)NCc1ccncc1
InChIInChI=1S/C13H17N3O4/c17-11(3-1-2-4-12(18)19)16-13(20)15-9-10-5-7-14-8-6-10/h5-8H,1-4,9H2,(H,18,19)(H2,15,16,17,20)
InChIKeyHJINLPNJZISGKB-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.05
Rot. Bonds7

About 6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid

6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid (PubChem CID 43447383) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid
PubChem CID43447383
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid
SMILESO=C(O)CCCCC(=O)NC(=O)NCc1ccncc1
InChIInChI=1S/C13H17N3O4/c17-11(3-1-2-4-12(18)19)16-13(20)15-9-10-5-7-14-8-6-10/h5-8H,1-4,9H2,(H,18,19)(H2,15,16,17,20)
InChIKeyHJINLPNJZISGKB-UHFFFAOYSA-N
XLogP1.05
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(benzylcarbamoylamino)-6-oxohexanoic acid
CID 43447266
6-[(4-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid
CID 43447329
3-methyl-5-oxo-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 62964312
6-[(3-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid
CID 43447390
8-(pyridin-4-ylmethylamino)octanoic acid
CID 102039807
4-hydroxy-N-(pyridin-4-ylmethyl)butanamide
CID 79002356
N-(pyridin-4-ylmethyl)dodecanamide
CID 4285447
6-[(2-pyridin-4-ylacetyl)amino]hexanoic acid
CID 16789577
7-[(2-pyridin-4-ylacetyl)amino]heptanoic acid
CID 24700548
6-(benzylamino)-6-oxohexanoic acid
CID 43529432
6-pyridin-4-ylhexanoic acid
CID 12904562
6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid
CID 107229596

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid?
The IUPAC name of 6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid (CID 43447383) is 6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid?
The canonical SMILES for 6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid is O=C(O)CCCCC(=O)NC(=O)NCc1ccncc1.
What is the InChIKey of 6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid?
The InChIKey is HJINLPNJZISGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-11(3-1-2-4-12(18)19)16-13(20)15-9-10-5-7-14-8-6-10/h5-8H,1-4,9H2,(H,18,19)(H2,15,16,17,20).
What are the key properties of 6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid?
6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid has a molecular weight of 279.30 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 43447383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).