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

C17H22N2O7 — CID 11639205

IUPAC(2S)-2-amino-3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H22N2O7/c18-9(17(24)25)5-8-7-3-1-2-4-10(7)19-12(8)16-15(23)14(22)13(21)11(6-20)26-16/h1-4,9,11,13-16,19-23H,5-6,18H2,(H,24,25)/t9-,11+,13-,14-,15+,16-/m0/s1
InChIKeyCPXSBHKDEPPWIX-RVGHFETGSA-N
MW366.37 g/mol
LogP-1.36
Rot. Bonds5

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

(2S)-2-amino-3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid (PubChem CID 11639205) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid
PubChem CID11639205
Molecular FormulaC17H22N2O7
Molecular Weight366.37 g/mol
Exact Mass366.14
IUPAC Name(2S)-2-amino-3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H22N2O7/c18-9(17(24)25)5-8-7-3-1-2-4-10(7)19-12(8)16-15(23)14(22)13(21)11(6-20)26-16/h1-4,9,11,13-16,19-23H,5-6,18H2,(H,24,25)/t9-,11+,13-,14-,15+,16-/m0/s1
InChIKeyCPXSBHKDEPPWIX-RVGHFETGSA-N
XLogP-1.36
TPSA169.26 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 5-1.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

(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
2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 102436901
3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid
CID 57185860
(2R,3S,4R)-2-(hydroxymethyl)-5-(1H-indol-2-yl)oxolane-3,4-diol
CID 11736785
(4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid
CID 67457863
(2S)-2-amino-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid
CID 11448669
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-indol-2-yl)oxolane-3,4-diol
CID 67175144
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
2-amino-3-(9H-carbazol-3-yl)propanoic acid
CID 67140438
2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 20720053
2-amino-5-[5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]pentanoic acid
CID 167362071
ethyl 2-amino-3-(2-cyclohexyl-1H-indol-3-yl)propanoate
CID 44719141

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid (CID 11639205) is (2S)-2-amino-3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid is N[C@@H](Cc1c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid?
The InChIKey is CPXSBHKDEPPWIX-RVGHFETGSA-N. The full InChI is InChI=1S/C17H22N2O7/c18-9(17(24)25)5-8-7-3-1-2-4-10(7)19-12(8)16-15(23)14(22)13(21)11(6-20)26-16/h1-4,9,11,13-16,19-23H,5-6,18H2,(H,24,25)/t9-,11+,13-,14-,15+,16-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid?
(2S)-2-amino-3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid has a molecular weight of 366.37 g/mol, XLogP of -1.36, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 11639205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).