tert-butyl (2S)-2-benzamido-3-hydroxy-4-phenylmethoxybutanoate

C22H27NO5 — CID 101351635

IUPACtert-butyl (2S)-2-benzamido-3-hydroxy-4-phenylmethoxybutanoate
SMILESCC(C)(C)OC(=O)[C@@H](NC(=O)c1ccccc1)C(O)COCc1ccccc1
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(26)19(23-20(25)17-12-8-5-9-13-17)18(24)15-27-14-16-10-6-4-7-11-16/h4-13,18-19,24H,14-15H2,1-3H3,(H,23,25)/t18?,19-/m0/s1
InChIKeyPPPVCJMRMUPTON-GGYWPGCISA-N
MW385.46 g/mol
LogP2.70
Rot. Bonds8

About tert-butyl (2S)-2-benzamido-3-hydroxy-4-phenylmethoxybutanoate

tert-butyl (2S)-2-benzamido-3-hydroxy-4-phenylmethoxybutanoate (PubChem CID 101351635) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzamido-3-hydroxy-4-phenylmethoxybutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzamido-3-hydroxy-4-phenylmethoxybutanoate
PubChem CID101351635
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Nametert-butyl (2S)-2-benzamido-3-hydroxy-4-phenylmethoxybutanoate
SMILESCC(C)(C)OC(=O)[C@@H](NC(=O)c1ccccc1)C(O)COCc1ccccc1
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(26)19(23-20(25)17-12-8-5-9-13-17)18(24)15-27-14-16-10-6-4-7-11-16/h4-13,18-19,24H,14-15H2,1-3H3,(H,23,25)/t18?,19-/m0/s1
InChIKeyPPPVCJMRMUPTON-GGYWPGCISA-N
XLogP2.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzamido-3-hydroxy-4-phenylmethoxybutanoate?
The IUPAC name of tert-butyl (2S)-2-benzamido-3-hydroxy-4-phenylmethoxybutanoate (CID 101351635) is tert-butyl (2S)-2-benzamido-3-hydroxy-4-phenylmethoxybutanoate.
What is the SMILES notation for tert-butyl (2S)-2-benzamido-3-hydroxy-4-phenylmethoxybutanoate?
The canonical SMILES for tert-butyl (2S)-2-benzamido-3-hydroxy-4-phenylmethoxybutanoate is CC(C)(C)OC(=O)[C@@H](NC(=O)c1ccccc1)C(O)COCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-benzamido-3-hydroxy-4-phenylmethoxybutanoate?
The InChIKey is PPPVCJMRMUPTON-GGYWPGCISA-N. The full InChI is InChI=1S/C22H27NO5/c1-22(2,3)28-21(26)19(23-20(25)17-12-8-5-9-13-17)18(24)15-27-14-16-10-6-4-7-11-16/h4-13,18-19,24H,14-15H2,1-3H3,(H,23,25)/t18?,19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-benzamido-3-hydroxy-4-phenylmethoxybutanoate?
tert-butyl (2S)-2-benzamido-3-hydroxy-4-phenylmethoxybutanoate has a molecular weight of 385.46 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-benzamido-3-hydroxy-4-phenylmethoxybutanoate is sourced from PubChem (CID 101351635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).