2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethylamino]-3,3-dimethylbutanoic acid

C22H36N2O10 — CID 70144965

IUPAC2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethylamino]-3,3-dimethylbutanoic acid
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1CCNC(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H36N2O10/c1-11(25)24-17-15(8-9-23-20(21(29)30)22(5,6)7)34-16(10-31-12(2)26)18(32-13(3)27)19(17)33-14(4)28/h15-20,23H,8-10H2,1-7H3,(H,24,25)(H,29,30)/t15-,16+,17+,18-,19+,20?/m0/s1
InChIKeyOVWONBIOHAJNMD-DXRGMBEZSA-N
MW488.53 g/mol
LogP0.16
Rot. Bonds10

About 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethylamino]-3,3-dimethylbutanoic acid

2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethylamino]-3,3-dimethylbutanoic acid (PubChem CID 70144965) has the molecular formula C22H36N2O10 and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethylamino]-3,3-dimethylbutanoic acid
PubChem CID70144965
Molecular FormulaC22H36N2O10
Molecular Weight488.53 g/mol
Exact Mass488.24
IUPAC Name2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethylamino]-3,3-dimethylbutanoic acid
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1CCNC(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H36N2O10/c1-11(25)24-17-15(8-9-23-20(21(29)30)22(5,6)7)34-16(10-31-12(2)26)18(32-13(3)27)19(17)33-14(4)28/h15-20,23H,8-10H2,1-7H3,(H,24,25)(H,29,30)/t15-,16+,17+,18-,19+,20?/m0/s1
InChIKeyOVWONBIOHAJNMD-DXRGMBEZSA-N
XLogP0.16
TPSA166.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethylamino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 56968124
tert-butyl 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethyl-acetylamino]acetate
CID 70144669
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 129420630
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(3R,4R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 166604485
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 11100622
[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 178100528
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethylamino]-3,3-dimethylbutanoic acid (CID 70144965) is 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethylamino]-3,3-dimethylbutanoic acid is CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1CCNC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethylamino]-3,3-dimethylbutanoic acid?
The InChIKey is OVWONBIOHAJNMD-DXRGMBEZSA-N. The full InChI is InChI=1S/C22H36N2O10/c1-11(25)24-17-15(8-9-23-20(21(29)30)22(5,6)7)34-16(10-31-12(2)26)18(32-13(3)27)19(17)33-14(4)28/h15-20,23H,8-10H2,1-7H3,(H,24,25)(H,29,30)/t15-,16+,17+,18-,19+,20?/m0/s1.
What are the key properties of 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethylamino]-3,3-dimethylbutanoic acid?
2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethylamino]-3,3-dimethylbutanoic acid has a molecular weight of 488.53 g/mol, XLogP of 0.16, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 70144965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).