(2S,3S,4S,5R,6S)-6-[4-[(2S)-2-amino-2-carboxyethyl]-2-(trideuteriomethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C16H21NO10 — CID 162641343

IUPAC(2S,3S,4S,5R,6S)-6-[4-[(2S)-2-amino-2-carboxyethyl]-2-(trideuteriomethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[2H]C([2H])([2H])Oc1cc(C[C@H](N)C(=O)O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H21NO10/c1-25-9-5-6(4-7(17)14(21)22)2-3-8(9)26-16-12(20)10(18)11(19)13(27-16)15(23)24/h2-3,5,7,10-13,16,18-20H,4,17H2,1H3,(H,21,22)(H,23,24)/t7-,10-,11-,12+,13-,16+/m0/s1/i1D3
InChIKeyVHVGMWZZADCFSJ-ZTLCYSKOSA-N
MW390.36 g/mol
LogP-2.08
Rot. Bonds8

About (2S,3S,4S,5R,6S)-6-[4-[(2S)-2-amino-2-carboxyethyl]-2-(trideuteriomethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[(2S)-2-amino-2-carboxyethyl]-2-(trideuteriomethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162641343) has the molecular formula C16H21NO10 and a molecular weight of 390.36 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[(2S)-2-amino-2-carboxyethyl]-2-(trideuteriomethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[4-[(2S)-2-amino-2-carboxyethyl]-2-(trideuteriomethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID162641343
Molecular FormulaC16H21NO10
Molecular Weight390.36 g/mol
Exact Mass390.14
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-[(2S)-2-amino-2-carboxyethyl]-2-(trideuteriomethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[2H]C([2H])([2H])Oc1cc(C[C@H](N)C(=O)O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H21NO10/c1-25-9-5-6(4-7(17)14(21)22)2-3-8(9)26-16-12(20)10(18)11(19)13(27-16)15(23)24/h2-3,5,7,10-13,16,18-20H,4,17H2,1H3,(H,21,22)(H,23,24)/t7-,10-,11-,12+,13-,16+/m0/s1/i1D3
InChIKeyVHVGMWZZADCFSJ-ZTLCYSKOSA-N
XLogP-2.08
TPSA189.00 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.36
LogP ≤ 5-2.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4S,5R,6S)-6-[4-[(2S)-2-amino-2-carboxyethyl]-2-(trideuteriomethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)-2-(trideuteriomethoxy)phenoxy]oxane-2-carboxylic acid
CID 162641362
(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-4-[4-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 78318554
3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid
CID 123880444
(2S,3S,4S,5R,6S)-6-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381463
(2S,3S,4S,5R,6S)-6-[4-[4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381460
(2S,3S,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381673
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[(2S,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 90381478
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 78318363
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 78318192
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2S,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 90381475
(2S,3S,4S,5R,6S)-6-[2-acetyl-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 167248356
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[(2R,3S)-4-(4-hydroxy-3-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 78319040

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[(2S)-2-amino-2-carboxyethyl]-2-(trideuteriomethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[(2S)-2-amino-2-carboxyethyl]-2-(trideuteriomethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162641343) is (2S,3S,4S,5R,6S)-6-[4-[(2S)-2-amino-2-carboxyethyl]-2-(trideuteriomethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[(2S)-2-amino-2-carboxyethyl]-2-(trideuteriomethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[(2S)-2-amino-2-carboxyethyl]-2-(trideuteriomethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is [2H]C([2H])([2H])Oc1cc(C[C@H](N)C(=O)O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[(2S)-2-amino-2-carboxyethyl]-2-(trideuteriomethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is VHVGMWZZADCFSJ-ZTLCYSKOSA-N. The full InChI is InChI=1S/C16H21NO10/c1-25-9-5-6(4-7(17)14(21)22)2-3-8(9)26-16-12(20)10(18)11(19)13(27-16)15(23)24/h2-3,5,7,10-13,16,18-20H,4,17H2,1H3,(H,21,22)(H,23,24)/t7-,10-,11-,12+,13-,16+/m0/s1/i1D3.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[(2S)-2-amino-2-carboxyethyl]-2-(trideuteriomethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[4-[(2S)-2-amino-2-carboxyethyl]-2-(trideuteriomethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 390.36 g/mol, XLogP of -2.08, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4-[(2S)-2-amino-2-carboxyethyl]-2-(trideuteriomethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162641343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).