tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate

C25H35NO5 — CID 53305688

IUPACtert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate
SMILESC[C@H](O)[C@@H](O)[C@H]([C@@H](O)C(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C25H35NO5/c1-17(20-14-10-7-11-15-20)26(16-19-12-8-6-9-13-19)21(22(28)18(2)27)23(29)24(30)31-25(3,4)5/h6-15,17-18,21-23,27-29H,16H2,1-5H3/t17-,18+,21-,22-,23-/m1/s1
InChIKeyOYBMJPQAIHAEEA-NQDIBGKZSA-N
MW429.56 g/mol
LogP3.06
Rot. Bonds9

About tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate

tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate (PubChem CID 53305688) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate
PubChem CID53305688
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Nametert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate
SMILESC[C@H](O)[C@@H](O)[C@H]([C@@H](O)C(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C25H35NO5/c1-17(20-14-10-7-11-15-20)26(16-19-12-8-6-9-13-19)21(22(28)18(2)27)23(29)24(30)31-25(3,4)5/h6-15,17-18,21-23,27-29H,16H2,1-5H3/t17-,18+,21-,22-,23-/m1/s1
InChIKeyOYBMJPQAIHAEEA-NQDIBGKZSA-N
XLogP3.06
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate?
The IUPAC name of tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate (CID 53305688) is tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate.
What is the SMILES notation for tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate?
The canonical SMILES for tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate is C[C@H](O)[C@@H](O)[C@H]([C@@H](O)C(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate?
The InChIKey is OYBMJPQAIHAEEA-NQDIBGKZSA-N. The full InChI is InChI=1S/C25H35NO5/c1-17(20-14-10-7-11-15-20)26(16-19-12-8-6-9-13-19)21(22(28)18(2)27)23(29)24(30)31-25(3,4)5/h6-15,17-18,21-23,27-29H,16H2,1-5H3/t17-,18+,21-,22-,23-/m1/s1.
What are the key properties of tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate?
tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate has a molecular weight of 429.56 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate is sourced from PubChem (CID 53305688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).