methyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride

C9H14ClN3O2 — CID 171243481

IUPACmethyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1cccnc1N.Cl
InChIInChI=1S/C9H13N3O2.ClH/c1-14-8(13)5-7(10)6-3-2-4-12-9(6)11;/h2-4,7H,5,10H2,1H3,(H2,11,12);1H/t7-;/m0./s1
InChIKeyBFCJUOBMXQWQEL-FJXQXJEOSA-N
MW231.68 g/mol
LogP0.65
Rot. Bonds3

About methyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride

methyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride (PubChem CID 171243481) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride
PubChem CID171243481
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Namemethyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1cccnc1N.Cl
InChIInChI=1S/C9H13N3O2.ClH/c1-14-8(13)5-7(10)6-3-2-4-12-9(6)11;/h2-4,7H,5,10H2,1H3,(H2,11,12);1H/t7-;/m0./s1
InChIKeyBFCJUOBMXQWQEL-FJXQXJEOSA-N
XLogP0.65
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate
CID 165494272
3-[(1R)-1-amino-3-methylbut-3-enyl]pyridin-2-amine;hydrochloride
CID 171211338
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
CID 7175981
3-[(1S)-1-aminopropyl]pyridin-2-amine;hydrochloride
CID 171230912
methyl (3S)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171243191
methyl (3R)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171249924
methyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate
CID 113355755
methyl (3R)-3-amino-3-(5-chloroquinolin-8-yl)propanoate
CID 103940787
ethyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)propanoate
CID 171218538
methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247663
(3R)-3-amino-3-(2-amino-3-pyridinyl)propan-1-ol;hydrochloride
CID 171211346
methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 171243705

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride (CID 171243481) is methyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride is COC(=O)C[C@H](N)c1cccnc1N.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride?
The InChIKey is BFCJUOBMXQWQEL-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H13N3O2.ClH/c1-14-8(13)5-7(10)6-3-2-4-12-9(6)11;/h2-4,7H,5,10H2,1H3,(H2,11,12);1H/t7-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride?
methyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride has a molecular weight of 231.68 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride is sourced from PubChem (CID 171243481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).