methyl (2S)-2-(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate

C21H25NO11 — CID 10552197

IUPACmethyl (2S)-2-(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H25NO11/c1-11(23)30-17-16(33-20(32-13(3)25)18(17)31-12(2)24)15(19(26)28-4)22-21(27)29-10-14-8-6-5-7-9-14/h5-9,15-18,20H,10H2,1-4H3,(H,22,27)/t15-,16+,17+,18+,20+/m0/s1
InChIKeyBOOJWXIKMBLQRT-VAVNGKDRSA-N
MW467.43 g/mol
LogP0.61
Rot. Bonds8

About methyl (2S)-2-(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate

methyl (2S)-2-(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate (PubChem CID 10552197) has the molecular formula C21H25NO11 and a molecular weight of 467.43 g/mol. Its IUPAC name is methyl (2S)-2-(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate
PubChem CID10552197
Molecular FormulaC21H25NO11
Molecular Weight467.43 g/mol
Exact Mass467.14
IUPAC Namemethyl (2S)-2-(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H25NO11/c1-11(23)30-17-16(33-20(32-13(3)25)18(17)31-12(2)24)15(19(26)28-4)22-21(27)29-10-14-8-6-5-7-9-14/h5-9,15-18,20H,10H2,1-4H3,(H,22,27)/t15-,16+,17+,18+,20+/m0/s1
InChIKeyBOOJWXIKMBLQRT-VAVNGKDRSA-N
XLogP0.61
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.43
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 methyl (2S)-2-(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate?
The IUPAC name of methyl (2S)-2-(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate (CID 10552197) is methyl (2S)-2-(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate.
What is the SMILES notation for methyl (2S)-2-(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate?
The canonical SMILES for methyl (2S)-2-(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate is COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S)-2-(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate?
The InChIKey is BOOJWXIKMBLQRT-VAVNGKDRSA-N. The full InChI is InChI=1S/C21H25NO11/c1-11(23)30-17-16(33-20(32-13(3)25)18(17)31-12(2)24)15(19(26)28-4)22-21(27)29-10-14-8-6-5-7-9-14/h5-9,15-18,20H,10H2,1-4H3,(H,22,27)/t15-,16+,17+,18+,20+/m0/s1.
What are the key properties of methyl (2S)-2-(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate?
methyl (2S)-2-(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate has a molecular weight of 467.43 g/mol, XLogP of 0.61, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(phenylmethoxycarbonylamino)-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate is sourced from PubChem (CID 10552197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).