methyl (2S)-2-amino-3-(5-hydroxy-3-pyridinyl)propanoate

C9H12N2O3 — CID 55252997

IUPACmethyl (2S)-2-amino-3-(5-hydroxy-3-pyridinyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cncc(O)c1
InChIInChI=1S/C9H12N2O3/c1-14-9(13)8(10)3-6-2-7(12)5-11-4-6/h2,4-5,8,12H,3,10H2,1H3/t8-/m0/s1
InChIKeyKFYJDJOUAXXTMM-QMMMGPOBSA-N
MW196.21 g/mol
LogP-0.17
Rot. Bonds3

About methyl (2S)-2-amino-3-(5-hydroxy-3-pyridinyl)propanoate

methyl (2S)-2-amino-3-(5-hydroxy-3-pyridinyl)propanoate (PubChem CID 55252997) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(5-hydroxy-3-pyridinyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(5-hydroxy-3-pyridinyl)propanoate
PubChem CID55252997
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl (2S)-2-amino-3-(5-hydroxy-3-pyridinyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cncc(O)c1
InChIInChI=1S/C9H12N2O3/c1-14-9(13)8(10)3-6-2-7(12)5-11-4-6/h2,4-5,8,12H,3,10H2,1H3/t8-/m0/s1
InChIKeyKFYJDJOUAXXTMM-QMMMGPOBSA-N
XLogP-0.17
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propanoate
CID 124518463
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl 2-amino-3-(3,4,5-trihydroxyphenyl)propanoate
CID 91499615
(2R)-2-amino-3-(5-methoxy-3-pyridinyl)propanoic acid
CID 55268885
methyl 2-amino-3-(2,4,6-trihydroxyphenyl)propanoate
CID 170883280
methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate
CID 134210491
methyl 2-amino-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride
CID 54768230
methyl (2R)-2-amino-3-(5-formyl-6-methoxy-3-pyridinyl)propanoate
CID 123548943
methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate
CID 86019498
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
methyl 2-bromo-3-(5-methyl-3-pyridinyl)propanoate
CID 107586803
methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate
CID 66719580

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(5-hydroxy-3-pyridinyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(5-hydroxy-3-pyridinyl)propanoate (CID 55252997) is methyl (2S)-2-amino-3-(5-hydroxy-3-pyridinyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(5-hydroxy-3-pyridinyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(5-hydroxy-3-pyridinyl)propanoate is COC(=O)[C@@H](N)Cc1cncc(O)c1.
What is the InChIKey of methyl (2S)-2-amino-3-(5-hydroxy-3-pyridinyl)propanoate?
The InChIKey is KFYJDJOUAXXTMM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-14-9(13)8(10)3-6-2-7(12)5-11-4-6/h2,4-5,8,12H,3,10H2,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(5-hydroxy-3-pyridinyl)propanoate?
methyl (2S)-2-amino-3-(5-hydroxy-3-pyridinyl)propanoate has a molecular weight of 196.21 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(5-hydroxy-3-pyridinyl)propanoate is sourced from PubChem (CID 55252997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).