2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid

C17H24N2O8 — CID 155125824

IUPAC2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(=O)N(C(Cc1ccc(O)cc1)C(=O)O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C17H24N2O8/c1-8(21)19(16-13(18)15(24)14(23)12(7-20)27-16)11(17(25)26)6-9-2-4-10(22)5-3-9/h2-5,11-16,20,22-24H,6-7,18H2,1H3,(H,25,26)/t11?,12-,13-,14-,15-,16?/m1/s1
InChIKeyCWPCWRXXZCUOIK-WWZOLWEMSA-N
MW384.39 g/mol
LogP-2.00
Rot. Bonds6

About 2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 155125824) has the molecular formula C17H24N2O8 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID155125824
Molecular FormulaC17H24N2O8
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Name2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(=O)N(C(Cc1ccc(O)cc1)C(=O)O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C17H24N2O8/c1-8(21)19(16-13(18)15(24)14(23)12(7-20)27-16)11(17(25)26)6-9-2-4-10(22)5-3-9/h2-5,11-16,20,22-24H,6-7,18H2,1H3,(H,25,26)/t11?,12-,13-,14-,15-,16?/m1/s1
InChIKeyCWPCWRXXZCUOIK-WWZOLWEMSA-N
XLogP-2.00
TPSA173.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.39
LogP ≤ 5-2.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 155125824) is 2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(=O)N(C(Cc1ccc(O)cc1)C(=O)O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.
What is the InChIKey of 2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is CWPCWRXXZCUOIK-WWZOLWEMSA-N. The full InChI is InChI=1S/C17H24N2O8/c1-8(21)19(16-13(18)15(24)14(23)12(7-20)27-16)11(17(25)26)6-9-2-4-10(22)5-3-9/h2-5,11-16,20,22-24H,6-7,18H2,1H3,(H,25,26)/t11?,12-,13-,14-,15-,16?/m1/s1.
What are the key properties of 2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 384.39 g/mol, XLogP of -2.00, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 155125824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).