temocaprilat (Q27108393)

Temocaprilat (English)

5 October 2016

chemical formula

C₂₁H₂₄N₂O₅S₂

1 reference

Temocaprilat (English)

20 November 2016

canonical SMILES

C1C(SCC(C(=O)N1CC(=O)O)NC(CCC2=CC=CC=C2)C(=O)O)C3=CC=CS3

1 reference

Temocaprilat (English)

20 November 2016

isomeric SMILES

C1[C@H](SC[C@@H](C(=O)N1CC(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C3=CC=CS3

1 reference

Temocaprilat (English)

InChI=1S/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28)/t15-,16-,18-/m0/s1

20 November 2016

Commons category

Temocaprilat

0 references

Identifiers

InChI

1 reference

Temocaprilat (English)

20 November 2016

2 references

Temocaprilat (English)

Global Substance Registration System

20 November 2016

stated in

ChEBI release 2020-09-01

CAS Registry Number

110221-53-9

2 references

stated in

UNII

2D6A12Q12R

temocaprilat (English)

20 November 2016

https://commonchemistry.cas.org/detail?cas_rn=110221-53-9

9 April 2021

1 reference

Temocaprilat (English)

20 November 2016

2 references

Temocaprilat (English)

20 November 2016

ChEBI ID

9436

mapping relation type

2 references

TEMOCAPRILAT (English)

20 November 2016

International Chemical Identifier

InChI

InChI=1S/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28)/t15-,16-,18-/m0/s1

1 reference

TEMOCAPRILAT (English)

20 November 2016

1 reference

1 reference

DSSTOX compound identifier

DTXCID601030503

0 references

Human Metabolome Database ID

HMDB0061721

2 references

based on heuristic

inferred from InChIKey

Global Substance Registration System

UNII

2D6A12Q12R

2 references

stated in

UNII

2D6A12Q12R

temocaprilat (English)

20 November 2016

0 references

1 reference

Temocaprilat (English)