(3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride

C9H14Cl2N2O2 — CID 71432875

IUPAC(3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride
SMILESC[C@@H](CC(=O)O)Nc1ccncc1.Cl.Cl
InChIInChI=1S/C9H12N2O2.2ClH/c1-7(6-9(12)13)11-8-2-4-10-5-3-8;;/h2-5,7H,6H2,1H3,(H,10,11)(H,12,13);2*1H/t7-;;/m0../s1
InChIKeyIYAGOKOFVNQOPW-KLXURFKVSA-N
MW253.13 g/mol
LogP2.20
Rot. Bonds4

About (3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride

(3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride (PubChem CID 71432875) has the molecular formula C9H14Cl2N2O2 and a molecular weight of 253.13 g/mol. Its IUPAC name is (3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride
PubChem CID71432875
Molecular FormulaC9H14Cl2N2O2
Molecular Weight253.13 g/mol
Exact Mass252.04
IUPAC Name(3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride
SMILESC[C@@H](CC(=O)O)Nc1ccncc1.Cl.Cl
InChIInChI=1S/C9H12N2O2.2ClH/c1-7(6-9(12)13)11-8-2-4-10-5-3-8;;/h2-5,7H,6H2,1H3,(H,10,11)(H,12,13);2*1H/t7-;;/m0../s1
InChIKeyIYAGOKOFVNQOPW-KLXURFKVSA-N
XLogP2.20
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(6-methyl-3-pyridinyl)amino]butanoic acid
CID 170628757
3-[(2-cyano-4-pyridinyl)amino]butanoic acid
CID 62926548
3-[[2-(methylcarbamoyl)-4-pyridinyl]amino]butanoic acid
CID 43517687
3-(3,4-dimethylanilino)butanoic acid
CID 12999033
(3S)-3-(naphthalen-2-ylamino)butanoic acid;hydrochloride
CID 71432857
3-[4-(dimethylsulfamoyl)anilino]butanoic acid
CID 43453879
N-(6-methylheptan-2-yl)pyridin-4-amine
CID 61472376
(2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid
CID 119091878
3-(3,5-dimethoxyanilino)butanoic acid
CID 43536666
(3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one
CID 158430583
3-methoxy-2-(pyridin-4-ylamino)propanoic acid
CID 81078676
3-(pyridin-4-ylmethylsulfinyl)butanoic acid
CID 66115277

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride?
The IUPAC name of (3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride (CID 71432875) is (3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride.
What is the SMILES notation for (3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride?
The canonical SMILES for (3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride is C[C@@H](CC(=O)O)Nc1ccncc1.Cl.Cl.
What is the InChIKey of (3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride?
The InChIKey is IYAGOKOFVNQOPW-KLXURFKVSA-N. The full InChI is InChI=1S/C9H12N2O2.2ClH/c1-7(6-9(12)13)11-8-2-4-10-5-3-8;;/h2-5,7H,6H2,1H3,(H,10,11)(H,12,13);2*1H/t7-;;/m0../s1.
What are the key properties of (3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride?
(3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride has a molecular weight of 253.13 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride is sourced from PubChem (CID 71432875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).