(3R,6R)-6-[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C21H24N2O8 — CID 139025062

IUPAC(3R,6R)-6-[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNCC(COc1cccc2[nH]c3ccccc3c12)O[C@@H]1OC(C(=O)O)[C@H](O)C(O)C1O
InChIInChI=1S/C21H24N2O8/c22-8-10(30-21-18(26)16(24)17(25)19(31-21)20(27)28)9-29-14-7-3-6-13-15(14)11-4-1-2-5-12(11)23-13/h1-7,10,16-19,21,23-26H,8-9,22H2,(H,27,28)/t10?,16?,17-,18?,19?,21-/m1/s1
InChIKeyPOYNTLLXNSEZCA-CLPFZOPHSA-N
MW432.43 g/mol
LogP-0.06
Rot. Bonds7

About (3R,6R)-6-[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(3R,6R)-6-[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 139025062) has the molecular formula C21H24N2O8 and a molecular weight of 432.43 g/mol. Its IUPAC name is (3R,6R)-6-[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,6R)-6-[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID139025062
Molecular FormulaC21H24N2O8
Molecular Weight432.43 g/mol
Exact Mass432.15
IUPAC Name(3R,6R)-6-[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNCC(COc1cccc2[nH]c3ccccc3c12)O[C@@H]1OC(C(=O)O)[C@H](O)C(O)C1O
InChIInChI=1S/C21H24N2O8/c22-8-10(30-21-18(26)16(24)17(25)19(31-21)20(27)28)9-29-14-7-3-6-13-15(14)11-4-1-2-5-12(11)23-13/h1-7,10,16-19,21,23-26H,8-9,22H2,(H,27,28)/t10?,16?,17-,18?,19?,21-/m1/s1
InChIKeyPOYNTLLXNSEZCA-CLPFZOPHSA-N
XLogP-0.06
TPSA167.49 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3R,6R)-6-[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 139025062) is (3R,6R)-6-[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,6R)-6-[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,6R)-6-[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is NCC(COc1cccc2[nH]c3ccccc3c12)O[C@@H]1OC(C(=O)O)[C@H](O)C(O)C1O.
What is the InChIKey of (3R,6R)-6-[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is POYNTLLXNSEZCA-CLPFZOPHSA-N. The full InChI is InChI=1S/C21H24N2O8/c22-8-10(30-21-18(26)16(24)17(25)19(31-21)20(27)28)9-29-14-7-3-6-13-15(14)11-4-1-2-5-12(11)23-13/h1-7,10,16-19,21,23-26H,8-9,22H2,(H,27,28)/t10?,16?,17-,18?,19?,21-/m1/s1.
What are the key properties of (3R,6R)-6-[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3R,6R)-6-[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 432.43 g/mol, XLogP of -0.06, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 139025062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).