ethyl (2S,3S)-2-amino-3-hydroxy-3-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]propanoate

C14H23N3O3 — CID 125458862

IUPACethyl (2S,3S)-2-amino-3-hydroxy-3-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]propanoate
SMILESCCOC(=O)[C@@H](N)[C@@H](O)c1ccc(N(C)C(C)C)nc1
InChIInChI=1S/C14H23N3O3/c1-5-20-14(19)12(15)13(18)10-6-7-11(16-8-10)17(4)9(2)3/h6-9,12-13,18H,5,15H2,1-4H3/t12-,13-/m0/s1
InChIKeyXSTMLERPLFMKAP-STQMWFEESA-N
MW281.36 g/mol
LogP0.85
Rot. Bonds6

About ethyl (2S,3S)-2-amino-3-hydroxy-3-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]propanoate

ethyl (2S,3S)-2-amino-3-hydroxy-3-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]propanoate (PubChem CID 125458862) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl (2S,3S)-2-amino-3-hydroxy-3-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-amino-3-hydroxy-3-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]propanoate
PubChem CID125458862
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Nameethyl (2S,3S)-2-amino-3-hydroxy-3-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]propanoate
SMILESCCOC(=O)[C@@H](N)[C@@H](O)c1ccc(N(C)C(C)C)nc1
InChIInChI=1S/C14H23N3O3/c1-5-20-14(19)12(15)13(18)10-6-7-11(16-8-10)17(4)9(2)3/h6-9,12-13,18H,5,15H2,1-4H3/t12-,13-/m0/s1
InChIKeyXSTMLERPLFMKAP-STQMWFEESA-N
XLogP0.85
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R,3S)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125456251
ethyl (2R,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125456263
ethyl (2S,3R)-2-amino-3-hydroxy-3-(6-methoxy-3-pyridinyl)propanoate
CID 124593930
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
2-[[5-(1-aminoethyl)-2-pyridinyl]-methylamino]propan-1-ol
CID 104552403
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
ethyl 2-amino-3-hydroxy-4-phenylpentanoate
CID 66205533
ethyl 2,3-dihydroxy-3-(2-methoxypyrimidin-5-yl)propanoate
CID 171865797
ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate
CID 105405910
ethyl 6-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate
CID 55173955
ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
CID 10957417

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-amino-3-hydroxy-3-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]propanoate?
The IUPAC name of ethyl (2S,3S)-2-amino-3-hydroxy-3-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]propanoate (CID 125458862) is ethyl (2S,3S)-2-amino-3-hydroxy-3-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]propanoate.
What is the SMILES notation for ethyl (2S,3S)-2-amino-3-hydroxy-3-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]propanoate?
The canonical SMILES for ethyl (2S,3S)-2-amino-3-hydroxy-3-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]propanoate is CCOC(=O)[C@@H](N)[C@@H](O)c1ccc(N(C)C(C)C)nc1.
What is the InChIKey of ethyl (2S,3S)-2-amino-3-hydroxy-3-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]propanoate?
The InChIKey is XSTMLERPLFMKAP-STQMWFEESA-N. The full InChI is InChI=1S/C14H23N3O3/c1-5-20-14(19)12(15)13(18)10-6-7-11(16-8-10)17(4)9(2)3/h6-9,12-13,18H,5,15H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-amino-3-hydroxy-3-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]propanoate?
ethyl (2S,3S)-2-amino-3-hydroxy-3-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]propanoate has a molecular weight of 281.36 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-amino-3-hydroxy-3-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]propanoate is sourced from PubChem (CID 125458862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).