methyl (2S,3R)-2-[(R)-amino(phenyl)methyl]-3-hydroxybutanoate

C12H17NO3 — CID 11020510

IUPACmethyl (2S,3R)-2-[(R)-amino(phenyl)methyl]-3-hydroxybutanoate
SMILESCOC(=O)[C@H]([C@@H](C)O)[C@@H](N)c1ccccc1
InChIInChI=1S/C12H17NO3/c1-8(14)10(12(15)16-2)11(13)9-6-4-3-5-7-9/h3-8,10-11,14H,13H2,1-2H3/t8-,10-,11+/m1/s1
InChIKeyUFNXMCYOIHIBAJ-IEBDPFPHSA-N
MW223.27 g/mol
LogP0.86
Rot. Bonds4

About methyl (2S,3R)-2-[(R)-amino(phenyl)methyl]-3-hydroxybutanoate

methyl (2S,3R)-2-[(R)-amino(phenyl)methyl]-3-hydroxybutanoate (PubChem CID 11020510) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl (2S,3R)-2-[(R)-amino(phenyl)methyl]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[(R)-amino(phenyl)methyl]-3-hydroxybutanoate
PubChem CID11020510
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl (2S,3R)-2-[(R)-amino(phenyl)methyl]-3-hydroxybutanoate
SMILESCOC(=O)[C@H]([C@@H](C)O)[C@@H](N)c1ccccc1
InChIInChI=1S/C12H17NO3/c1-8(14)10(12(15)16-2)11(13)9-6-4-3-5-7-9/h3-8,10-11,14H,13H2,1-2H3/t8-,10-,11+/m1/s1
InChIKeyUFNXMCYOIHIBAJ-IEBDPFPHSA-N
XLogP0.86
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[(R)-amino(phenyl)methyl]-3-hydroxybutanoate?
The IUPAC name of methyl (2S,3R)-2-[(R)-amino(phenyl)methyl]-3-hydroxybutanoate (CID 11020510) is methyl (2S,3R)-2-[(R)-amino(phenyl)methyl]-3-hydroxybutanoate.
What is the SMILES notation for methyl (2S,3R)-2-[(R)-amino(phenyl)methyl]-3-hydroxybutanoate?
The canonical SMILES for methyl (2S,3R)-2-[(R)-amino(phenyl)methyl]-3-hydroxybutanoate is COC(=O)[C@H]([C@@H](C)O)[C@@H](N)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-[(R)-amino(phenyl)methyl]-3-hydroxybutanoate?
The InChIKey is UFNXMCYOIHIBAJ-IEBDPFPHSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(14)10(12(15)16-2)11(13)9-6-4-3-5-7-9/h3-8,10-11,14H,13H2,1-2H3/t8-,10-,11+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[(R)-amino(phenyl)methyl]-3-hydroxybutanoate?
methyl (2S,3R)-2-[(R)-amino(phenyl)methyl]-3-hydroxybutanoate has a molecular weight of 223.27 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[(R)-amino(phenyl)methyl]-3-hydroxybutanoate is sourced from PubChem (CID 11020510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).