tert-butyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate

C16H23NO5 — CID 11098913

IUPACtert-butyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESC[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5/c1-11(18)13(14(19)22-16(2,3)4)17-15(20)21-10-12-8-6-5-7-9-12/h5-9,11,13,18H,10H2,1-4H3,(H,17,20)/t11-,13+/m1/s1
InChIKeyZRQUTSHDNGTITM-YPMHNXCESA-N
MW309.36 g/mol
LogP2.00
Rot. Bonds5

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

tert-butyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 11098913) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID11098913
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Nametert-butyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESC[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5/c1-11(18)13(14(19)22-16(2,3)4)17-15(20)21-10-12-8-6-5-7-9-12/h5-9,11,13,18H,10H2,1-4H3,(H,17,20)/t11-,13+/m1/s1
InChIKeyZRQUTSHDNGTITM-YPMHNXCESA-N
XLogP2.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate (CID 11098913) is tert-butyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate is C[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is ZRQUTSHDNGTITM-YPMHNXCESA-N. The full InChI is InChI=1S/C16H23NO5/c1-11(18)13(14(19)22-16(2,3)4)17-15(20)21-10-12-8-6-5-7-9-12/h5-9,11,13,18H,10H2,1-4H3,(H,17,20)/t11-,13+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
tert-butyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 309.36 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 11098913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).