[2-oxo-1-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate

C15H25NO13 — CID 164687735

IUPAC[2-oxo-1-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate
SMILESCC(=O)OC(C(=O)NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H25NO13/c1-5(17)29-12(15(26)11(23)9(21)7(19)3-28-15)13(24)16-4-14(25)10(22)8(20)6(18)2-27-14/h6-12,18-23,25-26H,2-4H2,1H3,(H,16,24)/t6-,7-,8-,9-,10+,11+,12?,14-,15+/m1/s1
InChIKeyMLCYSCMQPGNTCM-DYEYJGHZSA-N
MW427.36 g/mol
LogP-6.36
Rot. Bonds5

About [2-oxo-1-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate

[2-oxo-1-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate (PubChem CID 164687735) has the molecular formula C15H25NO13 and a molecular weight of 427.36 g/mol. Its IUPAC name is [2-oxo-1-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-1-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate
PubChem CID164687735
Molecular FormulaC15H25NO13
Molecular Weight427.36 g/mol
Exact Mass427.13
IUPAC Name[2-oxo-1-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate
SMILESCC(=O)OC(C(=O)NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H25NO13/c1-5(17)29-12(15(26)11(23)9(21)7(19)3-28-15)13(24)16-4-14(25)10(22)8(20)6(18)2-27-14/h6-12,18-23,25-26H,2-4H2,1H3,(H,16,24)/t6-,7-,8-,9-,10+,11+,12?,14-,15+/m1/s1
InChIKeyMLCYSCMQPGNTCM-DYEYJGHZSA-N
XLogP-6.36
TPSA235.70 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500427.36
LogP ≤ 5-6.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze [2-oxo-1-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate with MolForge

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Related Compounds

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CID 439197
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CID 24766
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CID 444885
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CID 32756
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CID 906
CID 906
CID 123914
CID 123914
CID 7173827
CID 7173827
CID 123802
CID 123802
CID 656387
CID 656387
CID 6420173
CID 6420173
CID 643987
CID 643987

Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate?
The IUPAC name of [2-oxo-1-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate (CID 164687735) is [2-oxo-1-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate.
What is the SMILES notation for [2-oxo-1-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate?
The canonical SMILES for [2-oxo-1-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate is CC(=O)OC(C(=O)NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [2-oxo-1-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate?
The InChIKey is MLCYSCMQPGNTCM-DYEYJGHZSA-N. The full InChI is InChI=1S/C15H25NO13/c1-5(17)29-12(15(26)11(23)9(21)7(19)3-28-15)13(24)16-4-14(25)10(22)8(20)6(18)2-27-14/h6-12,18-23,25-26H,2-4H2,1H3,(H,16,24)/t6-,7-,8-,9-,10+,11+,12?,14-,15+/m1/s1.
What are the key properties of [2-oxo-1-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate?
[2-oxo-1-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate has a molecular weight of 427.36 g/mol, XLogP of -6.36, 5 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethyl] acetate is sourced from PubChem (CID 164687735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).