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

C17H22N2O8 — CID 174649579

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C17H22N2O8/c20-7-12(21)13(22)14(23)15(24)16(25)19-11(17(26)27)5-8-6-18-10-4-2-1-3-9(8)10/h1-4,6,11-15,18,20-24H,5,7H2,(H,19,25)(H,26,27)/t11-,12+,13+,14-,15+/m0/s1
InChIKeyBJSHORUPLUHLIZ-VYDRJRHOSA-N
MW382.37 g/mol
LogP-2.28
Rot. Bonds9

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

(2S)-3-(1H-indol-3-yl)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoic acid (PubChem CID 174649579) has the molecular formula C17H22N2O8 and a molecular weight of 382.37 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoic acid
PubChem CID174649579
Molecular FormulaC17H22N2O8
Molecular Weight382.37 g/mol
Exact Mass382.14
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C17H22N2O8/c20-7-12(21)13(22)14(23)15(24)16(25)19-11(17(26)27)5-8-6-18-10-4-2-1-3-9(8)10/h1-4,6,11-15,18,20-24H,5,7H2,(H,19,25)(H,26,27)/t11-,12+,13+,14-,15+/m0/s1
InChIKeyBJSHORUPLUHLIZ-VYDRJRHOSA-N
XLogP-2.28
TPSA183.34 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.37
LogP ≤ 5-2.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18231768
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18238846
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18238886
(3S)-3-amino-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 175730564
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18224051
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 145457903
2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174791957
(2S)-2-[[(2R)-2-(deuterioamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 139625493
2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 79023880

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoic acid (CID 174649579) is (2S)-3-(1H-indol-3-yl)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoic acid?
The InChIKey is BJSHORUPLUHLIZ-VYDRJRHOSA-N. The full InChI is InChI=1S/C17H22N2O8/c20-7-12(21)13(22)14(23)15(24)16(25)19-11(17(26)27)5-8-6-18-10-4-2-1-3-9(8)10/h1-4,6,11-15,18,20-24H,5,7H2,(H,19,25)(H,26,27)/t11-,12+,13+,14-,15+/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoic acid has a molecular weight of 382.37 g/mol, XLogP of -2.28, 9 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propanoic acid is sourced from PubChem (CID 174649579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).