methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate

C13H19NO4 — CID 99791945

IUPACmethyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate
SMILESCOC(=O)[C@@H](NCc1ccccc1OC)[C@H](C)O
InChIInChI=1S/C13H19NO4/c1-9(15)12(13(16)18-3)14-8-10-6-4-5-7-11(10)17-2/h4-7,9,12,14-15H,8H2,1-3H3/t9-,12-/m0/s1
InChIKeyYOAVUFRRVSGUKQ-CABZTGNLSA-N
MW253.30 g/mol
LogP0.71
Rot. Bonds6

About methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate

methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate (PubChem CID 99791945) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate
PubChem CID99791945
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate
SMILESCOC(=O)[C@@H](NCc1ccccc1OC)[C@H](C)O
InChIInChI=1S/C13H19NO4/c1-9(15)12(13(16)18-3)14-8-10-6-4-5-7-11(10)17-2/h4-7,9,12,14-15H,8H2,1-3H3/t9-,12-/m0/s1
InChIKeyYOAVUFRRVSGUKQ-CABZTGNLSA-N
XLogP0.71
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[(2-methoxyphenyl)methylamino]-4-methylpentanoate
CID 101125242
methyl (2S,3S)-3-hydroxy-2-[(2-methyl-3-pyridinyl)methylamino]butanoate
CID 99793349
methyl 2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoate
CID 4043344
N-[(2-methoxyphenyl)methyl]propan-2-amine
CID 11458027
methyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate
CID 99834994
methyl (2R,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate
CID 99834996
methyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate
CID 43732350
methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate
CID 99834934
(2R)-2-N-[(2-methoxyphenyl)methyl]propane-1,2-diamine
CID 104867958
1-[(2-methoxyphenyl)methylamino]propan-2-yl 2-methylpropanoate
CID 82533086
methyl (2S)-2-[(2-propan-2-yloxyphenyl)methylamino]propanoate
CID 43786699
(1R,2S)-2-[(2-methoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 54310024

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate (CID 99791945) is methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate is COC(=O)[C@@H](NCc1ccccc1OC)[C@H](C)O.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate?
The InChIKey is YOAVUFRRVSGUKQ-CABZTGNLSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9(15)12(13(16)18-3)14-8-10-6-4-5-7-11(10)17-2/h4-7,9,12,14-15H,8H2,1-3H3/t9-,12-/m0/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate?
methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate has a molecular weight of 253.30 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate is sourced from PubChem (CID 99791945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).