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

C21H26N2O10 — CID 146449286

IUPAC2-[[2-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioic acid
SMILESCc1ccc2c(c1)c(CC(=O)NC(CC(=O)O)C(=O)O)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H26N2O10/c1-9-2-3-13-11(4-9)10(5-15(25)22-12(21(31)32)6-16(26)27)7-23(13)20-19(30)18(29)17(28)14(8-24)33-20/h2-4,7,12,14,17-20,24,28-30H,5-6,8H2,1H3,(H,22,25)(H,26,27)(H,31,32)/t12?,14-,17-,18+,19-,20-/m1/s1
InChIKeyWRRAROZMOGXDPK-MOZRKZQZSA-N
MW466.44 g/mol
LogP-1.49
Rot. Bonds8

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

2-[[2-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioic acid (PubChem CID 146449286) has the molecular formula C21H26N2O10 and a molecular weight of 466.44 g/mol. Its IUPAC name is 2-[[2-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioic acid
PubChem CID146449286
Molecular FormulaC21H26N2O10
Molecular Weight466.44 g/mol
Exact Mass466.16
IUPAC Name2-[[2-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioic acid
SMILESCc1ccc2c(c1)c(CC(=O)NC(CC(=O)O)C(=O)O)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H26N2O10/c1-9-2-3-13-11(4-9)10(5-15(25)22-12(21(31)32)6-16(26)27)7-23(13)20-19(30)18(29)17(28)14(8-24)33-20/h2-4,7,12,14,17-20,24,28-30H,5-6,8H2,1H3,(H,22,25)(H,26,27)(H,31,32)/t12?,14-,17-,18+,19-,20-/m1/s1
InChIKeyWRRAROZMOGXDPK-MOZRKZQZSA-N
XLogP-1.49
TPSA198.78 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.44
LogP ≤ 5-1.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioic acid (CID 146449286) is 2-[[2-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioic acid is Cc1ccc2c(c1)c(CC(=O)NC(CC(=O)O)C(=O)O)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[[2-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioic acid?
The InChIKey is WRRAROZMOGXDPK-MOZRKZQZSA-N. The full InChI is InChI=1S/C21H26N2O10/c1-9-2-3-13-11(4-9)10(5-15(25)22-12(21(31)32)6-16(26)27)7-23(13)20-19(30)18(29)17(28)14(8-24)33-20/h2-4,7,12,14,17-20,24,28-30H,5-6,8H2,1H3,(H,22,25)(H,26,27)(H,31,32)/t12?,14-,17-,18+,19-,20-/m1/s1.
What are the key properties of 2-[[2-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioic acid?
2-[[2-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioic acid has a molecular weight of 466.44 g/mol, XLogP of -1.49, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioic acid is sourced from PubChem (CID 146449286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).