N-[4-(2-{2-[3-(2-Bromo-Acetylamino)-Propionylamino]-3-Hydroxy-Propionylamino}-Ethyl)-Phenyl]-Oxalamic Acid (Q27093732)

ZINC12502598 (English)

2-[4-[2-[[(2S)-2-[3-[(2-bromoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]ethyl]anilino]-2-oxoacetic acid

4 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₁₈H₂₃BrN₄O₇

1 reference

ZINC12502598 (English)

4 October 2016

canonical SMILES

C1=CC(=CC=C1CCNC(=O)C(CO)NC(=O)CCNC(=O)CBr)NC(=O)C(=O)O

1 reference

ZINC12502598 (English)

4 October 2016

isomeric SMILES

C1=CC(=CC=C1CCNC(=O)[C@@H](CO)NC(=O)CCNC(=O)CBr)NC(=O)C(=O)O

1 reference

ZINC12502598 (English)

InChI=1S/C18H23BrN4O7/c19-9-15(26)20-8-6-14(25)23-13(10-24)16(27)21-7-5-11-1-3-12(4-2-11)22-17(28)18(29)30/h1-4,13,24H,5-10H2,(H,20,26)(H,21,27)(H,22,28)(H,23,25)(H,29,30)/t13-/m1/s1

4 October 2016

Identifiers

InChI

1 reference

ZINC12502598 (English)

IYAWTDCWUJJPHZ-CYBMUJFWSA-N

4 October 2016

InChIKey

1 reference

ZINC12502598 (English)

4 October 2016

1 reference

N-(Bromoacetyl)-beta-alanyl-N-(2-{4-[(carboxycarbonyl)amino]phenyl}ethyl)-D-serinamide (English)

4 October 2016

2 references

ZINC12502598 (English)