2-[3-(2-amino-2-carboxyethyl)indol-1-yl]-2,3,4,5,6-pentahydroxyhexanoic acid

C17H22N2O9 — CID 141050849

IUPAC2-[3-(2-amino-2-carboxyethyl)indol-1-yl]-2,3,4,5,6-pentahydroxyhexanoic acid
SMILESNC(Cc1cn(C(O)(C(=O)O)C(O)C(O)C(O)CO)c2ccccc12)C(=O)O
InChIInChI=1S/C17H22N2O9/c18-10(15(24)25)5-8-6-19(11-4-2-1-3-9(8)11)17(28,16(26)27)14(23)13(22)12(21)7-20/h1-4,6,10,12-14,20-23,28H,5,7,18H2,(H,24,25)(H,26,27)
InChIKeyNEXGNJWNFUZHDV-UHFFFAOYSA-N
MW398.37 g/mol
LogP-2.60
Rot. Bonds9

About 2-[3-(2-amino-2-carboxyethyl)indol-1-yl]-2,3,4,5,6-pentahydroxyhexanoic acid

2-[3-(2-amino-2-carboxyethyl)indol-1-yl]-2,3,4,5,6-pentahydroxyhexanoic acid (PubChem CID 141050849) has the molecular formula C17H22N2O9 and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-[3-(2-amino-2-carboxyethyl)indol-1-yl]-2,3,4,5,6-pentahydroxyhexanoic acid.

Molecular Properties

Compound Name2-[3-(2-amino-2-carboxyethyl)indol-1-yl]-2,3,4,5,6-pentahydroxyhexanoic acid
PubChem CID141050849
Molecular FormulaC17H22N2O9
Molecular Weight398.37 g/mol
Exact Mass398.13
IUPAC Name2-[3-(2-amino-2-carboxyethyl)indol-1-yl]-2,3,4,5,6-pentahydroxyhexanoic acid
SMILESNC(Cc1cn(C(O)(C(=O)O)C(O)C(O)C(O)CO)c2ccccc12)C(=O)O
InChIInChI=1S/C17H22N2O9/c18-10(15(24)25)5-8-6-19(11-4-2-1-3-9(8)11)17(28,16(26)27)14(23)13(22)12(21)7-20/h1-4,6,10,12-14,20-23,28H,5,7,18H2,(H,24,25)(H,26,27)
InChIKeyNEXGNJWNFUZHDV-UHFFFAOYSA-N
XLogP-2.60
TPSA206.70 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.37
LogP ≤ 5-2.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid
CID 57125720
(2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid
CID 71351502
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid
CID 50908581
(4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid
CID 91291843
(2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68815263
2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid
CID 170879782
(2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid
CID 57263152
(2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid
CID 175012542
(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
(2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid
CID 130476414
(2R,3S,4R,5R)-2-benzyl-2,3,4,5,6-pentahydroxyhexanamide
CID 149252911

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-2-carboxyethyl)indol-1-yl]-2,3,4,5,6-pentahydroxyhexanoic acid?
The IUPAC name of 2-[3-(2-amino-2-carboxyethyl)indol-1-yl]-2,3,4,5,6-pentahydroxyhexanoic acid (CID 141050849) is 2-[3-(2-amino-2-carboxyethyl)indol-1-yl]-2,3,4,5,6-pentahydroxyhexanoic acid.
What is the SMILES notation for 2-[3-(2-amino-2-carboxyethyl)indol-1-yl]-2,3,4,5,6-pentahydroxyhexanoic acid?
The canonical SMILES for 2-[3-(2-amino-2-carboxyethyl)indol-1-yl]-2,3,4,5,6-pentahydroxyhexanoic acid is NC(Cc1cn(C(O)(C(=O)O)C(O)C(O)C(O)CO)c2ccccc12)C(=O)O.
What is the InChIKey of 2-[3-(2-amino-2-carboxyethyl)indol-1-yl]-2,3,4,5,6-pentahydroxyhexanoic acid?
The InChIKey is NEXGNJWNFUZHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O9/c18-10(15(24)25)5-8-6-19(11-4-2-1-3-9(8)11)17(28,16(26)27)14(23)13(22)12(21)7-20/h1-4,6,10,12-14,20-23,28H,5,7,18H2,(H,24,25)(H,26,27).
What are the key properties of 2-[3-(2-amino-2-carboxyethyl)indol-1-yl]-2,3,4,5,6-pentahydroxyhexanoic acid?
2-[3-(2-amino-2-carboxyethyl)indol-1-yl]-2,3,4,5,6-pentahydroxyhexanoic acid has a molecular weight of 398.37 g/mol, XLogP of -2.60, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-2-carboxyethyl)indol-1-yl]-2,3,4,5,6-pentahydroxyhexanoic acid is sourced from PubChem (CID 141050849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).