2-(pyridin-2-ylcarbamoylamino)hexanoic acid

C12H17N3O3 — CID 110491750

IUPAC2-(pyridin-2-ylcarbamoylamino)hexanoic acid
SMILESCCCCC(NC(=O)Nc1ccccn1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-2-3-6-9(11(16)17)14-12(18)15-10-7-4-5-8-13-10/h4-5,7-9H,2-3,6H2,1H3,(H,16,17)(H2,13,14,15,18)
InChIKeyDPULAPUTOJSTHS-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.85
Rot. Bonds6

About 2-(pyridin-2-ylcarbamoylamino)hexanoic acid

2-(pyridin-2-ylcarbamoylamino)hexanoic acid (PubChem CID 110491750) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(pyridin-2-ylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name2-(pyridin-2-ylcarbamoylamino)hexanoic acid
PubChem CID110491750
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-(pyridin-2-ylcarbamoylamino)hexanoic acid
SMILESCCCCC(NC(=O)Nc1ccccn1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-2-3-6-9(11(16)17)14-12(18)15-10-7-4-5-8-13-10/h4-5,7-9H,2-3,6H2,1H3,(H,16,17)(H2,13,14,15,18)
InChIKeyDPULAPUTOJSTHS-UHFFFAOYSA-N
XLogP1.85
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid
CID 107145410
(2S)-2-(pyridin-2-ylmethoxycarbonylamino)hexanoic acid
CID 54309144
butyl N-[1-oxo-1-(pyridin-2-ylamino)hexan-2-yl]carbamate;hydrochloride
CID 142644170
2-[(2,6-difluorophenyl)carbamoylamino]hexanoic acid
CID 61194249
(2S)-2-[[2-(methoxymethyl)phenyl]carbamoylamino]hexanoic acid
CID 107145726
(2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid
CID 107589159
(2S)-2-(1-pyridin-2-ylethylcarbamoylamino)pentanoic acid
CID 107566198
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-pyridin-2-ylurea
CID 111450280
2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 103602675
2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid
CID 104543371
2-(2-pyridin-2-ylethylcarbamoylamino)pentanoic acid
CID 61183979
(2S)-2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 114011869

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-ylcarbamoylamino)hexanoic acid?
The IUPAC name of 2-(pyridin-2-ylcarbamoylamino)hexanoic acid (CID 110491750) is 2-(pyridin-2-ylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 2-(pyridin-2-ylcarbamoylamino)hexanoic acid?
The canonical SMILES for 2-(pyridin-2-ylcarbamoylamino)hexanoic acid is CCCCC(NC(=O)Nc1ccccn1)C(=O)O.
What is the InChIKey of 2-(pyridin-2-ylcarbamoylamino)hexanoic acid?
The InChIKey is DPULAPUTOJSTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-3-6-9(11(16)17)14-12(18)15-10-7-4-5-8-13-10/h4-5,7-9H,2-3,6H2,1H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 2-(pyridin-2-ylcarbamoylamino)hexanoic acid?
2-(pyridin-2-ylcarbamoylamino)hexanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-2-ylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 110491750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).