3-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxycarbonylamino]-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(trimethylazaniumyl)pentanoate

C21H38N2O14 — CID 87646520

IUPAC3-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxycarbonylamino]-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(trimethylazaniumyl)pentanoate
SMILESCCC(NC(=O)OC1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C(=O)[O-])([C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[N+](C)(C)C
InChIInChI=1S/C21H38N2O14/c1-5-11(22-19(34)37-20(8-26)16(31)13(28)10(7-25)36-20)21(18(32)33,23(2,3)4)17-15(30)14(29)12(27)9(6-24)35-17/h9-17,24-31H,5-8H2,1-4H3,(H-,22,32,33,34)/t9-,10-,11?,12-,13-,14+,15-,16+,17+,20?,21?/m1/s1
InChIKeySGYIELMDBPNWFK-MYUAHLKRSA-N
MW542.54 g/mol
LogP-6.67
Rot. Bonds10

About 3-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxycarbonylamino]-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(trimethylazaniumyl)pentanoate

3-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxycarbonylamino]-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(trimethylazaniumyl)pentanoate (PubChem CID 87646520) has the molecular formula C21H38N2O14 and a molecular weight of 542.54 g/mol. Its IUPAC name is 3-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxycarbonylamino]-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(trimethylazaniumyl)pentanoate.

Molecular Properties

Compound Name3-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxycarbonylamino]-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(trimethylazaniumyl)pentanoate
PubChem CID87646520
Molecular FormulaC21H38N2O14
Molecular Weight542.54 g/mol
Exact Mass542.23
IUPAC Name3-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxycarbonylamino]-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(trimethylazaniumyl)pentanoate
SMILESCCC(NC(=O)OC1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C(=O)[O-])([C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[N+](C)(C)C
InChIInChI=1S/C21H38N2O14/c1-5-11(22-19(34)37-20(8-26)16(31)13(28)10(7-25)36-20)21(18(32)33,23(2,3)4)17-15(30)14(29)12(27)9(6-24)35-17/h9-17,24-31H,5-8H2,1-4H3,(H-,22,32,33,34)/t9-,10-,11?,12-,13-,14+,15-,16+,17+,20?,21?/m1/s1
InChIKeySGYIELMDBPNWFK-MYUAHLKRSA-N
XLogP-6.67
TPSA258.76 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.54
LogP ≤ 5-6.67
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxycarbonylamino]-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(trimethylazaniumyl)pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxycarbonylamino]-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(trimethylazaniumyl)pentanoate?
The IUPAC name of 3-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxycarbonylamino]-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(trimethylazaniumyl)pentanoate (CID 87646520) is 3-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxycarbonylamino]-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(trimethylazaniumyl)pentanoate.
What is the SMILES notation for 3-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxycarbonylamino]-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(trimethylazaniumyl)pentanoate?
The canonical SMILES for 3-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxycarbonylamino]-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(trimethylazaniumyl)pentanoate is CCC(NC(=O)OC1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C(=O)[O-])([C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[N+](C)(C)C.
What is the InChIKey of 3-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxycarbonylamino]-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(trimethylazaniumyl)pentanoate?
The InChIKey is SGYIELMDBPNWFK-MYUAHLKRSA-N. The full InChI is InChI=1S/C21H38N2O14/c1-5-11(22-19(34)37-20(8-26)16(31)13(28)10(7-25)36-20)21(18(32)33,23(2,3)4)17-15(30)14(29)12(27)9(6-24)35-17/h9-17,24-31H,5-8H2,1-4H3,(H-,22,32,33,34)/t9-,10-,11?,12-,13-,14+,15-,16+,17+,20?,21?/m1/s1.
What are the key properties of 3-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxycarbonylamino]-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(trimethylazaniumyl)pentanoate?
3-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxycarbonylamino]-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(trimethylazaniumyl)pentanoate has a molecular weight of 542.54 g/mol, XLogP of -6.67, 10 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxycarbonylamino]-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(trimethylazaniumyl)pentanoate is sourced from PubChem (CID 87646520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).