(2S)-2-amino-6-oxo-6-(pyridin-4-ylmethylamino)hexanoic acid

C12H17N3O3 — CID 146352909

IUPAC(2S)-2-amino-6-oxo-6-(pyridin-4-ylmethylamino)hexanoic acid
SMILESN[C@@H](CCCC(=O)NCc1ccncc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c13-10(12(17)18)2-1-3-11(16)15-8-9-4-6-14-7-5-9/h4-7,10H,1-3,8,13H2,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyDUHDJAMCCCRPTL-JTQLQIEISA-N
MW251.29 g/mol
LogP0.28
Rot. Bonds7

About (2S)-2-amino-6-oxo-6-(pyridin-4-ylmethylamino)hexanoic acid

(2S)-2-amino-6-oxo-6-(pyridin-4-ylmethylamino)hexanoic acid (PubChem CID 146352909) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S)-2-amino-6-oxo-6-(pyridin-4-ylmethylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-oxo-6-(pyridin-4-ylmethylamino)hexanoic acid
PubChem CID146352909
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2S)-2-amino-6-oxo-6-(pyridin-4-ylmethylamino)hexanoic acid
SMILESN[C@@H](CCCC(=O)NCc1ccncc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c13-10(12(17)18)2-1-3-11(16)15-8-9-4-6-14-7-5-9/h4-7,10H,1-3,8,13H2,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyDUHDJAMCCCRPTL-JTQLQIEISA-N
XLogP0.28
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-N-(pyridin-4-ylmethyl)butanamide
CID 79002356
5-amino-4-methyl-N-(pyridin-4-ylmethyl)pentanamide
CID 82683717
N-(pyridin-4-ylmethyl)dodecanamide
CID 4285447
(2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid
CID 146352515
(2S)-2-amino-4-[3-(benzylamino)-3-oxopropyl]selanylbutanoic acid;azane
CID 175752214
2-iodo-N-(pyridin-4-ylmethyl)acetamide
CID 138478172
4,4,4-trifluoro-N-(pyridin-4-ylmethyl)butanamide
CID 154583502
3-(4-aminophenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 28712872
3-(3-methylbutylamino)-N-(pyridin-4-ylmethyl)propanamide
CID 109023814
N-[2-oxo-2-[[5-oxo-5-(pyridin-4-ylmethylamino)pentan-2-yl]amino]ethyl]dodecanamide
CID 143739581
3-cyano-N-(pyridin-4-ylmethyl)propanamide
CID 82111754
6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid
CID 43447383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-oxo-6-(pyridin-4-ylmethylamino)hexanoic acid?
The IUPAC name of (2S)-2-amino-6-oxo-6-(pyridin-4-ylmethylamino)hexanoic acid (CID 146352909) is (2S)-2-amino-6-oxo-6-(pyridin-4-ylmethylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-oxo-6-(pyridin-4-ylmethylamino)hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-oxo-6-(pyridin-4-ylmethylamino)hexanoic acid is N[C@@H](CCCC(=O)NCc1ccncc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-oxo-6-(pyridin-4-ylmethylamino)hexanoic acid?
The InChIKey is DUHDJAMCCCRPTL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O3/c13-10(12(17)18)2-1-3-11(16)15-8-9-4-6-14-7-5-9/h4-7,10H,1-3,8,13H2,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-6-oxo-6-(pyridin-4-ylmethylamino)hexanoic acid?
(2S)-2-amino-6-oxo-6-(pyridin-4-ylmethylamino)hexanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-oxo-6-(pyridin-4-ylmethylamino)hexanoic acid is sourced from PubChem (CID 146352909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).