methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate

C23H31Cl3N2O14 — CID 10897661

IUPACmethyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)OC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H31Cl3N2O14/c1-6-7-36-22(34)28-16-18(41-13(4)31)17(40-12(3)30)15(9-37-11(2)29)42-20(16)38-8-14(19(32)35-5)27-21(33)39-10-23(24,25)26/h6,14-18,20H,1,7-10H2,2-5H3,(H,27,33)(H,28,34)/t14-,15+,16+,17+,18+,20+/m0/s1
InChIKeyLLOCXZGLXJFGOC-UMCYSPNLSA-N
MW665.86 g/mol
LogP1.07
Rot. Bonds13

About methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate

methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate (PubChem CID 10897661) has the molecular formula C23H31Cl3N2O14 and a molecular weight of 665.86 g/mol. Its IUPAC name is methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
PubChem CID10897661
Molecular FormulaC23H31Cl3N2O14
Molecular Weight665.86 g/mol
Exact Mass664.08
IUPAC Namemethyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)OC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H31Cl3N2O14/c1-6-7-36-22(34)28-16-18(41-13(4)31)17(40-12(3)30)15(9-37-11(2)29)42-20(16)38-8-14(19(32)35-5)27-21(33)39-10-23(24,25)26/h6,14-18,20H,1,7-10H2,2-5H3,(H,27,33)(H,28,34)/t14-,15+,16+,17+,18+,20+/m0/s1
InChIKeyLLOCXZGLXJFGOC-UMCYSPNLSA-N
XLogP1.07
TPSA200.32 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.86
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate with MolForge

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Related Compounds

methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 14825574
methyl 2-chloro-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypropanoate
CID 102162549
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[(2R)-3-phenylmethoxy-2-(prop-2-enoxycarbonylamino)propoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 68843831
benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 10843341
dimethyl 3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypentanedioate
CID 14825560
[(3R,4R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 89003172
[(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11903794
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 134936318
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 101345181
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate
CID 11223755
[(2R,3S,4R,5S)-3,4,6-triacetyloxy-5-(methoxycarbonylamino)oxan-2-yl]methyl acetate
CID 10501446
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 101094694

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate (CID 10897661) is methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate is C=CCOC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)OC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The InChIKey is LLOCXZGLXJFGOC-UMCYSPNLSA-N. The full InChI is InChI=1S/C23H31Cl3N2O14/c1-6-7-36-22(34)28-16-18(41-13(4)31)17(40-12(3)30)15(9-37-11(2)29)42-20(16)38-8-14(19(32)35-5)27-21(33)39-10-23(24,25)26/h6,14-18,20H,1,7-10H2,2-5H3,(H,27,33)(H,28,34)/t14-,15+,16+,17+,18+,20+/m0/s1.
What are the key properties of methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate has a molecular weight of 665.86 g/mol, XLogP of 1.07, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate is sourced from PubChem (CID 10897661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).