6-[[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C18H24N2O10 — CID 131769969

IUPAC6-[[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOC[C@@H](NC(=O)OC1OC(C(=O)O)C(O)C(O)C1O)C(=O)NCc1ccccc1
InChIInChI=1S/C18H24N2O10/c1-28-8-10(15(24)19-7-9-5-3-2-4-6-9)20-18(27)30-17-13(23)11(21)12(22)14(29-17)16(25)26/h2-6,10-14,17,21-23H,7-8H2,1H3,(H,19,24)(H,20,27)(H,25,26)/t10-,11?,12?,13?,14?,17?/m1/s1
InChIKeyRODXXFMSBBSTDC-JMABVSALSA-N
MW428.39 g/mol
LogP-2.06
Rot. Bonds8

About 6-[[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131769969) has the molecular formula C18H24N2O10 and a molecular weight of 428.39 g/mol. Its IUPAC name is 6-[[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID131769969
Molecular FormulaC18H24N2O10
Molecular Weight428.39 g/mol
Exact Mass428.14
IUPAC Name6-[[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOC[C@@H](NC(=O)OC1OC(C(=O)O)C(O)C(O)C1O)C(=O)NCc1ccccc1
InChIInChI=1S/C18H24N2O10/c1-28-8-10(15(24)19-7-9-5-3-2-4-6-9)20-18(27)30-17-13(23)11(21)12(22)14(29-17)16(25)26/h2-6,10-14,17,21-23H,7-8H2,1H3,(H,19,24)(H,20,27)(H,25,26)/t10-,11?,12?,13?,14?,17?/m1/s1
InChIKeyRODXXFMSBBSTDC-JMABVSALSA-N
XLogP-2.06
TPSA183.88 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.39
LogP ≤ 5-2.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131769969) is 6-[[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COC[C@@H](NC(=O)OC1OC(C(=O)O)C(O)C(O)C1O)C(=O)NCc1ccccc1.
What is the InChIKey of 6-[[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RODXXFMSBBSTDC-JMABVSALSA-N. The full InChI is InChI=1S/C18H24N2O10/c1-28-8-10(15(24)19-7-9-5-3-2-4-6-9)20-18(27)30-17-13(23)11(21)12(22)14(29-17)16(25)26/h2-6,10-14,17,21-23H,7-8H2,1H3,(H,19,24)(H,20,27)(H,25,26)/t10-,11?,12?,13?,14?,17?/m1/s1.
What are the key properties of 6-[[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 428.39 g/mol, XLogP of -2.06, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131769969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).