(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid

C15H19NO9 — CID 167158496

IUPAC(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid
SMILESCNC(=O)OCc1ccc(O[C@@]2(O)CO[C@H](C(=O)O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H19NO9/c1-16-14(21)23-6-8-2-4-9(5-3-8)25-15(22)7-24-11(13(19)20)10(17)12(15)18/h2-5,10-12,17-18,22H,6-7H2,1H3,(H,16,21)(H,19,20)/t10-,11+,12+,15+/m1/s1
InChIKeyQDPFQCYSPLFSGT-YXMPFFBPSA-N
MW357.32 g/mol
LogP-1.18
Rot. Bonds5

About (2S,3S,4S,5S)-3,4,5-trihydroxy-5-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid (PubChem CID 167158496) has the molecular formula C15H19NO9 and a molecular weight of 357.32 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3,4,5-trihydroxy-5-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid
PubChem CID167158496
Molecular FormulaC15H19NO9
Molecular Weight357.32 g/mol
Exact Mass357.11
IUPAC Name(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid
SMILESCNC(=O)OCc1ccc(O[C@@]2(O)CO[C@H](C(=O)O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H19NO9/c1-16-14(21)23-6-8-2-4-9(5-3-8)25-15(22)7-24-11(13(19)20)10(17)12(15)18/h2-5,10-12,17-18,22H,6-7H2,1H3,(H,16,21)(H,19,20)/t10-,11+,12+,15+/m1/s1
InChIKeyQDPFQCYSPLFSGT-YXMPFFBPSA-N
XLogP-1.18
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 5-1.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid
CID 163452793
[4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane
CID 164565475
[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl N-ethylcarbamate
CID 141490851
[4-(chloroamino)phenyl]methyl N-methylcarbamate
CID 139307114
furan-3-ylmethyl N-methylcarbamate
CID 57025329
methyl-[4-(methylcarbamoyloxymethyl)anilino]chloranium
CID 143747920
(2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 158478430
cis-(1R,2S)-2-[(4-methoxyphenyl)methoxycarbonyl]cyclopropane-1-carboxylic acid
CID 166500685
[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate
CID 166675608
2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid
CID 86217606
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
methyl 3-[2-(phenylmethoxycarbonylamino)oxetan-3-yl]prop-2-enoate
CID 175544203

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3,4,5-trihydroxy-5-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3,4,5-trihydroxy-5-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid (CID 167158496) is (2S,3S,4S,5S)-3,4,5-trihydroxy-5-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3,4,5-trihydroxy-5-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3,4,5-trihydroxy-5-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid is CNC(=O)OCc1ccc(O[C@@]2(O)CO[C@H](C(=O)O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2S,3S,4S,5S)-3,4,5-trihydroxy-5-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid?
The InChIKey is QDPFQCYSPLFSGT-YXMPFFBPSA-N. The full InChI is InChI=1S/C15H19NO9/c1-16-14(21)23-6-8-2-4-9(5-3-8)25-15(22)7-24-11(13(19)20)10(17)12(15)18/h2-5,10-12,17-18,22H,6-7H2,1H3,(H,16,21)(H,19,20)/t10-,11+,12+,15+/m1/s1.
What are the key properties of (2S,3S,4S,5S)-3,4,5-trihydroxy-5-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid has a molecular weight of 357.32 g/mol, XLogP of -1.18, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3,4,5-trihydroxy-5-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 167158496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).