tert-butyl (2S,3R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate

C21H33NO5 — CID 11068916

IUPACtert-butyl (2S,3R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate
SMILESCC(C)[C@@H](O)[C@](NC(=O)OCc1ccccc1)(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H33NO5/c1-14(2)17(23)21(15(3)4,18(24)27-20(5,6)7)22-19(25)26-13-16-11-9-8-10-12-16/h8-12,14-15,17,23H,13H2,1-7H3,(H,22,25)/t17-,21+/m1/s1
InChIKeyRIBRYSSVFAFWJJ-UTKZUKDTSA-N
MW379.50 g/mol
LogP3.67
Rot. Bonds7

About tert-butyl (2S,3R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate

tert-butyl (2S,3R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate (PubChem CID 11068916) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate
PubChem CID11068916
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Nametert-butyl (2S,3R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate
SMILESCC(C)[C@@H](O)[C@](NC(=O)OCc1ccccc1)(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H33NO5/c1-14(2)17(23)21(15(3)4,18(24)27-20(5,6)7)22-19(25)26-13-16-11-9-8-10-12-16/h8-12,14-15,17,23H,13H2,1-7H3,(H,22,25)/t17-,21+/m1/s1
InChIKeyRIBRYSSVFAFWJJ-UTKZUKDTSA-N
XLogP3.67
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.67
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-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate?
The IUPAC name of tert-butyl (2S,3R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate (CID 11068916) is tert-butyl (2S,3R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate is CC(C)[C@@H](O)[C@](NC(=O)OCc1ccccc1)(C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate?
The InChIKey is RIBRYSSVFAFWJJ-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H33NO5/c1-14(2)17(23)21(15(3)4,18(24)27-20(5,6)7)22-19(25)26-13-16-11-9-8-10-12-16/h8-12,14-15,17,23H,13H2,1-7H3,(H,22,25)/t17-,21+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate?
tert-butyl (2S,3R)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate has a molecular weight of 379.50 g/mol, XLogP of 3.67, 7 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-4-methyl-2-(phenylmethoxycarbonylamino)-2-propan-2-ylpentanoate is sourced from PubChem (CID 11068916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).