2-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]acetic acid

C16H30N2O10 — CID 154627440

IUPAC2-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]acetic acid
SMILESCOC1C(CO)OC(OC2C(CO)OC(C)C(NCC(=O)O)C2O)C(N)C1O
InChIInChI=1S/C16H30N2O10/c1-6-11(18-3-9(21)22)13(24)15(8(5-20)26-6)28-16-10(17)12(23)14(25-2)7(4-19)27-16/h6-8,10-16,18-20,23-24H,3-5,17H2,1-2H3,(H,21,22)
InChIKeyGHQYPOFCZBUPDX-UHFFFAOYSA-N
MW410.42 g/mol
LogP-4.02
Rot. Bonds8

About 2-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]acetic acid

2-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]acetic acid (PubChem CID 154627440) has the molecular formula C16H30N2O10 and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]acetic acid
PubChem CID154627440
Molecular FormulaC16H30N2O10
Molecular Weight410.42 g/mol
Exact Mass410.19
IUPAC Name2-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]acetic acid
SMILESCOC1C(CO)OC(OC2C(CO)OC(C)C(NCC(=O)O)C2O)C(N)C1O
InChIInChI=1S/C16H30N2O10/c1-6-11(18-3-9(21)22)13(24)15(8(5-20)26-6)28-16-10(17)12(23)14(25-2)7(4-19)27-16/h6-8,10-16,18-20,23-24H,3-5,17H2,1-2H3,(H,21,22)
InChIKeyGHQYPOFCZBUPDX-UHFFFAOYSA-N
XLogP-4.02
TPSA193.19 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500410.42
LogP ≤ 5-4.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 2-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]acetic acid with MolForge

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Related Compounds

N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 158807122
N-[(2S,5S,6S)-5-[(2S,4R,5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 140525939
N-[5-[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 59022417
tetrakis([2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanide);tetrakis(yttrium)
CID 159614309
N-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide
CID 171600474
2-[5-amino-6-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxy-3-methyloxan-4-ol
CID 58030369
[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-(diaminomethylideneamino)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanide;yttrium
CID 59022420
N-[(2R,4S,5S)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4S,5S)-3-amino-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 152930772
(2S)-N-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2,6-diaminohexanamide
CID 59022424
5-(ethylamino)-2-(hydroxymethyl)-3-methoxy-6-methyloxan-4-ol
CID 134238121
N-[(2R)-5-[(4R)-3-amino-5-[(2S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide;(4S,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 162068759
[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]azanium
CID 140889398

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]acetic acid?
The IUPAC name of 2-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]acetic acid (CID 154627440) is 2-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]acetic acid is COC1C(CO)OC(OC2C(CO)OC(C)C(NCC(=O)O)C2O)C(N)C1O.
What is the InChIKey of 2-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]acetic acid?
The InChIKey is GHQYPOFCZBUPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O10/c1-6-11(18-3-9(21)22)13(24)15(8(5-20)26-6)28-16-10(17)12(23)14(25-2)7(4-19)27-16/h6-8,10-16,18-20,23-24H,3-5,17H2,1-2H3,(H,21,22).
What are the key properties of 2-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]acetic acid?
2-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]acetic acid has a molecular weight of 410.42 g/mol, XLogP of -4.02, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]acetic acid is sourced from PubChem (CID 154627440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).