2-amino-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid

C15H21NO9 — CID 72983473

IUPAC2-amino-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
SMILESNC(Cc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1)C(=O)O
InChIInChI=1S/C15H21NO9/c16-7(14(22)23)3-6-1-2-8(18)9(4-6)24-15-13(21)12(20)11(19)10(5-17)25-15/h1-2,4,7,10-13,15,17-21H,3,5,16H2,(H,22,23)
InChIKeyNIMVDZOWEYJNTR-UHFFFAOYSA-N
MW359.33 g/mol
LogP-2.47
Rot. Bonds6

About 2-amino-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid

2-amino-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid (PubChem CID 72983473) has the molecular formula C15H21NO9 and a molecular weight of 359.33 g/mol. Its IUPAC name is 2-amino-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
PubChem CID72983473
Molecular FormulaC15H21NO9
Molecular Weight359.33 g/mol
Exact Mass359.12
IUPAC Name2-amino-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
SMILESNC(Cc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1)C(=O)O
InChIInChI=1S/C15H21NO9/c16-7(14(22)23)3-6-1-2-8(18)9(4-6)24-15-13(21)12(20)11(19)10(5-17)25-15/h1-2,4,7,10-13,15,17-21H,3,5,16H2,(H,22,23)
InChIKeyNIMVDZOWEYJNTR-UHFFFAOYSA-N
XLogP-2.47
TPSA182.93 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.33
LogP ≤ 5-2.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid (CID 72983473) is 2-amino-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid is NC(Cc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid?
The InChIKey is NIMVDZOWEYJNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO9/c16-7(14(22)23)3-6-1-2-8(18)9(4-6)24-15-13(21)12(20)11(19)10(5-17)25-15/h1-2,4,7,10-13,15,17-21H,3,5,16H2,(H,22,23).
What are the key properties of 2-amino-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid?
2-amino-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid has a molecular weight of 359.33 g/mol, XLogP of -2.47, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 72983473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).