(2S,3S,4S,5R,6R)-6-[[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]carbonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid

C16H18ClN5O8 — CID 146019392

IUPAC(2S,3S,4S,5R,6R)-6-[[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]carbonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H](Cn1ncnn1)c1ccccc1Cl
InChIInChI=1S/C16H18ClN5O8/c17-8-4-2-1-3-7(8)9(5-22-19-6-18-21-22)29-16(28)20-14-12(25)10(23)11(24)13(30-14)15(26)27/h1-4,6,9-14,23-25H,5H2,(H,20,28)(H,26,27)/t9-,10-,11-,12+,13-,14+/m0/s1
InChIKeySUPVNWDRGIIEFB-ARFNZGECSA-N
MW443.80 g/mol
LogP-1.31
Rot. Bonds6

About (2S,3S,4S,5R,6R)-6-[[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]carbonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]carbonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 146019392) has the molecular formula C16H18ClN5O8 and a molecular weight of 443.80 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]carbonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]carbonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID146019392
Molecular FormulaC16H18ClN5O8
Molecular Weight443.80 g/mol
Exact Mass443.08
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]carbonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H](Cn1ncnn1)c1ccccc1Cl
InChIInChI=1S/C16H18ClN5O8/c17-8-4-2-1-3-7(8)9(5-22-19-6-18-21-22)29-16(28)20-14-12(25)10(23)11(24)13(30-14)15(26)27/h1-4,6,9-14,23-25H,5H2,(H,20,28)(H,26,27)/t9-,10-,11-,12+,13-,14+/m0/s1
InChIKeySUPVNWDRGIIEFB-ARFNZGECSA-N
XLogP-1.31
TPSA189.15 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.80
LogP ≤ 5-1.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4S,5R,6R)-6-[[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]carbonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146019672
bis[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] carbonate
CID 175675341
2-[(2S)-2-(2-chlorophenyl)-2-[(1S)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]ethyl]tetrazole
CID 142760151
2-[(2R)-2-(2-chlorophenyl)-2-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]ethyl]tetrazole
CID 142760144
1,2-dichlorobenzene;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 131964016
[1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 11962534
[(1R)-1-(2-chlorophenyl)-1,2,2-trideuterio-2-(tetrazol-2-yl)ethyl] carbamate
CID 175881321
[(1R)-1-(2-chlorophenyl)-2-(1,3-dihydrotetrazol-2-yl)ethyl] carbamate
CID 142378040
(3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 46781256
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
1-(2-chloro-5-deuteriophenyl)-1,2,2-trideuterio-2-(tetrazol-2-yl)ethanol
CID 168867359
carbamoyl N-[2-carbamoyloxy-2-(2-chlorophenyl)ethyl]carbamate
CID 23292412

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]carbonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]carbonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 146019392) is (2S,3S,4S,5R,6R)-6-[[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]carbonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]carbonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]carbonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H](Cn1ncnn1)c1ccccc1Cl.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]carbonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is SUPVNWDRGIIEFB-ARFNZGECSA-N. The full InChI is InChI=1S/C16H18ClN5O8/c17-8-4-2-1-3-7(8)9(5-22-19-6-18-21-22)29-16(28)20-14-12(25)10(23)11(24)13(30-14)15(26)27/h1-4,6,9-14,23-25H,5H2,(H,20,28)(H,26,27)/t9-,10-,11-,12+,13-,14+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]carbonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]carbonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 443.80 g/mol, XLogP of -1.31, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]carbonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146019392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).