methyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate

C13H17NO5 — CID 2733409

IUPACmethyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O
InChIInChI=1S/C13H17NO5/c1-9(15)11(12(16)18-2)14-13(17)19-8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3,(H,14,17)/t9-,11+/m1/s1
InChIKeyOPZWAOJFQFYYIX-KOLCDFICSA-N
MW267.28 g/mol
LogP0.84
Rot. Bonds5

About methyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate

methyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 2733409) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID2733409
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namemethyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O
InChIInChI=1S/C13H17NO5/c1-9(15)11(12(16)18-2)14-13(17)19-8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3,(H,14,17)/t9-,11+/m1/s1
InChIKeyOPZWAOJFQFYYIX-KOLCDFICSA-N
XLogP0.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate (CID 2733409) is methyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate is COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O.
What is the InChIKey of methyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is OPZWAOJFQFYYIX-KOLCDFICSA-N. The full InChI is InChI=1S/C13H17NO5/c1-9(15)11(12(16)18-2)14-13(17)19-8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3,(H,14,17)/t9-,11+/m1/s1.
What are the key properties of methyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
methyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 267.28 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 2733409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).