1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-acetyloxy-5-oxo-5-phenylmethoxypentanoyl]diazinane-1,3-dicarboxylate

C31H38N2O9 — CID 22838142

IUPAC1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-acetyloxy-5-oxo-5-phenylmethoxypentanoyl]diazinane-1,3-dicarboxylate
SMILESCC(=O)O[C@@H](CCC(=O)OCc1ccccc1)C(=O)N1[C@H](C(=O)OC(C)(C)C)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H38N2O9/c1-22(34)41-26(17-18-27(35)39-20-23-12-7-5-8-13-23)28(36)33-25(29(37)42-31(2,3)4)16-11-19-32(33)30(38)40-21-24-14-9-6-10-15-24/h5-10,12-15,25-26H,11,16-21H2,1-4H3/t25-,26-/m0/s1
InChIKeyXBZQSUAROGGLNB-UIOOFZCWSA-N
MW582.65 g/mol
LogP4.33
Rot. Bonds10

About 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-acetyloxy-5-oxo-5-phenylmethoxypentanoyl]diazinane-1,3-dicarboxylate

1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-acetyloxy-5-oxo-5-phenylmethoxypentanoyl]diazinane-1,3-dicarboxylate (PubChem CID 22838142) has the molecular formula C31H38N2O9 and a molecular weight of 582.65 g/mol. Its IUPAC name is 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-acetyloxy-5-oxo-5-phenylmethoxypentanoyl]diazinane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-acetyloxy-5-oxo-5-phenylmethoxypentanoyl]diazinane-1,3-dicarboxylate
PubChem CID22838142
Molecular FormulaC31H38N2O9
Molecular Weight582.65 g/mol
Exact Mass582.26
IUPAC Name1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-acetyloxy-5-oxo-5-phenylmethoxypentanoyl]diazinane-1,3-dicarboxylate
SMILESCC(=O)O[C@@H](CCC(=O)OCc1ccccc1)C(=O)N1[C@H](C(=O)OC(C)(C)C)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H38N2O9/c1-22(34)41-26(17-18-27(35)39-20-23-12-7-5-8-13-23)28(36)33-25(29(37)42-31(2,3)4)16-11-19-32(33)30(38)40-21-24-14-9-6-10-15-24/h5-10,12-15,25-26H,11,16-21H2,1-4H3/t25-,26-/m0/s1
InChIKeyXBZQSUAROGGLNB-UIOOFZCWSA-N
XLogP4.33
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.65
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-acetyloxy-5-oxo-5-phenylmethoxypentanoyl]diazinane-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-acetyloxy-5-oxo-5-phenylmethoxypentanoyl]diazinane-1,3-dicarboxylate (CID 22838142) is 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-acetyloxy-5-oxo-5-phenylmethoxypentanoyl]diazinane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-acetyloxy-5-oxo-5-phenylmethoxypentanoyl]diazinane-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-acetyloxy-5-oxo-5-phenylmethoxypentanoyl]diazinane-1,3-dicarboxylate is CC(=O)O[C@@H](CCC(=O)OCc1ccccc1)C(=O)N1[C@H](C(=O)OC(C)(C)C)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-acetyloxy-5-oxo-5-phenylmethoxypentanoyl]diazinane-1,3-dicarboxylate?
The InChIKey is XBZQSUAROGGLNB-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H38N2O9/c1-22(34)41-26(17-18-27(35)39-20-23-12-7-5-8-13-23)28(36)33-25(29(37)42-31(2,3)4)16-11-19-32(33)30(38)40-21-24-14-9-6-10-15-24/h5-10,12-15,25-26H,11,16-21H2,1-4H3/t25-,26-/m0/s1.
What are the key properties of 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-acetyloxy-5-oxo-5-phenylmethoxypentanoyl]diazinane-1,3-dicarboxylate?
1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-acetyloxy-5-oxo-5-phenylmethoxypentanoyl]diazinane-1,3-dicarboxylate has a molecular weight of 582.65 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-acetyloxy-5-oxo-5-phenylmethoxypentanoyl]diazinane-1,3-dicarboxylate is sourced from PubChem (CID 22838142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).