(2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid

C17H22N2O7 — CID 91343590

IUPAC(2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1cn(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)C(=O)O
InChIInChI=1S/C17H22N2O7/c18-10(17(24)25)5-8-6-19(11-4-2-1-3-9(8)11)16-15(23)14(22)13(21)12(7-20)26-16/h1-4,6,10,12-16,20-23H,5,7,18H2,(H,24,25)/t10-,12+,13+,14-,15+,16?/m0/s1
InChIKeyZHBHZDMTVVJASV-UXVNMPKSSA-N
MW366.37 g/mol
LogP-1.43
Rot. Bonds5

About (2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid

(2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid (PubChem CID 91343590) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid
PubChem CID91343590
Molecular FormulaC17H22N2O7
Molecular Weight366.37 g/mol
Exact Mass366.14
IUPAC Name(2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1cn(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)C(=O)O
InChIInChI=1S/C17H22N2O7/c18-10(17(24)25)5-8-6-19(11-4-2-1-3-9(8)11)16-15(23)14(22)13(21)12(7-20)26-16/h1-4,6,10,12-16,20-23H,5,7,18H2,(H,24,25)/t10-,12+,13+,14-,15+,16?/m0/s1
InChIKeyZHBHZDMTVVJASV-UXVNMPKSSA-N
XLogP-1.43
TPSA158.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 5-1.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid (CID 91343590) is (2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid is N[C@@H](Cc1cn(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid?
The InChIKey is ZHBHZDMTVVJASV-UXVNMPKSSA-N. The full InChI is InChI=1S/C17H22N2O7/c18-10(17(24)25)5-8-6-19(11-4-2-1-3-9(8)11)16-15(23)14(22)13(21)12(7-20)26-16/h1-4,6,10,12-16,20-23H,5,7,18H2,(H,24,25)/t10-,12+,13+,14-,15+,16?/m0/s1.
What are the key properties of (2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid?
(2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid has a molecular weight of 366.37 g/mol, XLogP of -1.43, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid is sourced from PubChem (CID 91343590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).